(6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one

C65H70F4O14 — CID 159429358

IUPAC(6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
SMILESCOCOc1ccc(C2Oc3ccc(OCOC)cc3[C@H]3CC(=O)CC[C@@H]23)cc1.COCOc1ccc(C2Oc3ccc(OCOC)cc3[C@H]3CC(F)(F)CC[C@@H]23)cc1.Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CC(F)(F)CC[C@H]32)cc1
InChIInChI=1S/C23H26F2O5.C23H26O6.C19H18F2O3/c1-26-13-28-16-5-3-15(4-6-16)22-18-9-10-23(24,25)12-20(18)19-11-17(29-14-27-2)7-8-21(19)30-22;1-25-13-27-17-6-3-15(4-7-17)23-19-9-5-16(24)11-20(19)21-12-18(28-14-26-2)8-10-22(21)29-23;20-19(21)8-7-14-16(10-19)15-9-13(23)5-6-17(15)24-18(14)11-1-3-12(22)4-2-11/h3-8,11,18,20,22H,9-10,12-14H2,1-2H3;3-4,6-8,10,12,19-20,23H,5,9,11,13-14H2,1-2H3;1-6,9,14,16,18,22-23H,7-8,10H2/t18-,20+,22?;19-,20+,23?;14-,16+,18-/m111/s1
InChIKeyLQUBXVJQBIGBCU-LZPOWPSKSA-N
MW1151.25 g/mol
LogP14.29
Rot. Bonds15

About (6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one

(6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one (PubChem CID 159429358) has the molecular formula C65H70F4O14 and a molecular weight of 1151.25 g/mol. Its IUPAC name is (6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one.

Molecular Properties

Compound Name(6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
PubChem CID159429358
Molecular FormulaC65H70F4O14
Molecular Weight1151.25 g/mol
Exact Mass1150.47
IUPAC Name(6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
SMILESCOCOc1ccc(C2Oc3ccc(OCOC)cc3[C@H]3CC(=O)CC[C@@H]23)cc1.COCOc1ccc(C2Oc3ccc(OCOC)cc3[C@H]3CC(F)(F)CC[C@@H]23)cc1.Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CC(F)(F)CC[C@H]32)cc1
InChIInChI=1S/C23H26F2O5.C23H26O6.C19H18F2O3/c1-26-13-28-16-5-3-15(4-6-16)22-18-9-10-23(24,25)12-20(18)19-11-17(29-14-27-2)7-8-21(19)30-22;1-25-13-27-17-6-3-15(4-7-17)23-19-9-5-16(24)11-20(19)21-12-18(28-14-26-2)8-10-22(21)29-23;20-19(21)8-7-14-16(10-19)15-9-13(23)5-6-17(15)24-18(14)11-1-3-12(22)4-2-11/h3-8,11,18,20,22H,9-10,12-14H2,1-2H3;3-4,6-8,10,12,19-20,23H,5,9,11,13-14H2,1-2H3;1-6,9,14,16,18,22-23H,7-8,10H2/t18-,20+,22?;19-,20+,23?;14-,16+,18-/m111/s1
InChIKeyLQUBXVJQBIGBCU-LZPOWPSKSA-N
XLogP14.29
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.25
LogP ≤ 514.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one with MolForge

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Related Compounds

8-(methoxymethoxy)-4-[4-(methoxymethoxy)phenyl]-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-2-ol
CID 68706007
(3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 158135168
(6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol
CID 11483722
(2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 11198539
(3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol
CID 58862336
2-ethyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 11438311
(2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol
CID 11185602
(3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene
CID 91206033
4-(4-hydroxyphenyl)-3-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 142244951
4-[(2-fluoro-3,4-dihydro-2H-chromen-6-yl)oxymethoxy]phenol
CID 59790868
(2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 11473557
(2S,3R)-3-(hydroxymethyl)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-ol
CID 11482661

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The IUPAC name of (6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one (CID 159429358) is (6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one.
What is the SMILES notation for (6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The canonical SMILES for (6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one is COCOc1ccc(C2Oc3ccc(OCOC)cc3[C@H]3CC(=O)CC[C@@H]23)cc1.COCOc1ccc(C2Oc3ccc(OCOC)cc3[C@H]3CC(F)(F)CC[C@@H]23)cc1.Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CC(F)(F)CC[C@H]32)cc1.
What is the InChIKey of (6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The InChIKey is LQUBXVJQBIGBCU-LZPOWPSKSA-N. The full InChI is InChI=1S/C23H26F2O5.C23H26O6.C19H18F2O3/c1-26-13-28-16-5-3-15(4-6-16)22-18-9-10-23(24,25)12-20(18)19-11-17(29-14-27-2)7-8-21(19)30-22;1-25-13-27-17-6-3-15(4-7-17)23-19-9-5-16(24)11-20(19)21-12-18(28-14-26-2)8-10-22(21)29-23;20-19(21)8-7-14-16(10-19)15-9-13(23)5-6-17(15)24-18(14)11-1-3-12(22)4-2-11/h3-8,11,18,20,22H,9-10,12-14H2,1-2H3;3-4,6-8,10,12,19-20,23H,5,9,11,13-14H2,1-2H3;1-6,9,14,16,18,22-23H,7-8,10H2/t18-,20+,22?;19-,20+,23?;14-,16+,18-/m111/s1.
What are the key properties of (6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
(6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one has a molecular weight of 1151.25 g/mol, XLogP of 14.29, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,10aS)-9,9-difluoro-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-2-ol;(6aR,10aS)-9,9-difluoro-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromene;(6aR,10aS)-2-(methoxymethoxy)-6-[4-(methoxymethoxy)phenyl]-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one is sourced from PubChem (CID 159429358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).