(3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C27H40O8 — CID 18632770

IUPAC(3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCc1cccc(OCC(CO[C@H]2[C@@H]3CC(O)O[C@@H]3C[C@@H]2OC2CCCCO2)OC2CCCCO2)c1
InChIInChI=1S/C27H40O8/c1-18-7-6-8-19(13-18)31-16-20(33-25-9-2-4-11-29-25)17-32-27-21-14-24(28)34-22(21)15-23(27)35-26-10-3-5-12-30-26/h6-8,13,20-28H,2-5,9-12,14-17H2,1H3/t20?,21-,22-,23+,24?,25?,26?,27+/m1/s1
InChIKeyHPQBKILJDWOLSJ-PBHOBKABSA-N
MW492.61 g/mol
LogP3.71
Rot. Bonds10

About (3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 18632770) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is (3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID18632770
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name(3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCc1cccc(OCC(CO[C@H]2[C@@H]3CC(O)O[C@@H]3C[C@@H]2OC2CCCCO2)OC2CCCCO2)c1
InChIInChI=1S/C27H40O8/c1-18-7-6-8-19(13-18)31-16-20(33-25-9-2-4-11-29-25)17-32-27-21-14-24(28)34-22(21)15-23(27)35-26-10-3-5-12-30-26/h6-8,13,20-28H,2-5,9-12,14-17H2,1H3/t20?,21-,22-,23+,24?,25?,26?,27+/m1/s1
InChIKeyHPQBKILJDWOLSJ-PBHOBKABSA-N
XLogP3.71
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R,3aR,4S,5S,6aR)-5-(oxan-2-yloxy)-4-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70389974
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]heptanoic acid
CID 70390140
3-[3-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]propylsulfanyl]propanoic acid
CID 70381325
7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid
CID 70389670
6-hydroxy-7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-ynoic acid
CID 70389985
(4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70391236
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E)-2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 22803372
7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88627155
(4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate
CID 70391732
methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56630541
9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid
CID 70390232
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 70530789

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 18632770) is (3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is Cc1cccc(OCC(CO[C@H]2[C@@H]3CC(O)O[C@@H]3C[C@@H]2OC2CCCCO2)OC2CCCCO2)c1.
What is the InChIKey of (3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is HPQBKILJDWOLSJ-PBHOBKABSA-N. The full InChI is InChI=1S/C27H40O8/c1-18-7-6-8-19(13-18)31-16-20(33-25-9-2-4-11-29-25)17-32-27-21-14-24(28)34-22(21)15-23(27)35-26-10-3-5-12-30-26/h6-8,13,20-28H,2-5,9-12,14-17H2,1H3/t20?,21-,22-,23+,24?,25?,26?,27+/m1/s1.
What are the key properties of (3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 492.61 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aR)-4-[3-(3-methylphenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 18632770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).