(4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol

C20H27FO5 — CID 134145857

IUPAC(4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol
SMILESCOc1cc(OC)c(C2CC(C)(F)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc1OC
InChIInChI=1S/C20H27FO5/c1-11-6-7-13-19(18(11)22)26-17(10-20(13,2)21)12-8-15(24-4)16(25-5)9-14(12)23-3/h6,8-9,13,17-19,22H,7,10H2,1-5H3/t13-,17?,18-,19-,20?/m1/s1
InChIKeySTKXXWMTZYSVQE-HFVAIDFPSA-N
MW366.43 g/mol
LogP3.60
Rot. Bonds4

About (4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol

(4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol (PubChem CID 134145857) has the molecular formula C20H27FO5 and a molecular weight of 366.43 g/mol. Its IUPAC name is (4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol.

Molecular Properties

Compound Name(4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol
PubChem CID134145857
Molecular FormulaC20H27FO5
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol
SMILESCOc1cc(OC)c(C2CC(C)(F)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc1OC
InChIInChI=1S/C20H27FO5/c1-11-6-7-13-19(18(11)22)26-17(10-20(13,2)21)12-8-15(24-4)16(25-5)9-14(12)23-3/h6,8-9,13,17-19,22H,7,10H2,1-5H3/t13-,17?,18-,19-,20?/m1/s1
InChIKeySTKXXWMTZYSVQE-HFVAIDFPSA-N
XLogP3.60
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol
CID 134142593
N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide
CID 110144738
(2S,4aR,8R,8aR)-2-(4-fluorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol
CID 73356908
4-[(2S,4S,4aS,8R,8aR)-4-acetamido-8-hydroxy-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-2-yl]benzoic acid
CID 110144733
6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromene-3,4-diol
CID 13422120
(3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 14561850
6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 14334290
(2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane
CID 165363851
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
2-(2,5-dimethoxy-4-methylphenyl)-1-methylcyclopropane-1-carbonitrile
CID 116842028
(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187640
(1R,2R)-2-fluoro-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102581566

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol?
The IUPAC name of (4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol (CID 134145857) is (4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol.
What is the SMILES notation for (4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol?
The canonical SMILES for (4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol is COc1cc(OC)c(C2CC(C)(F)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc1OC.
What is the InChIKey of (4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol?
The InChIKey is STKXXWMTZYSVQE-HFVAIDFPSA-N. The full InChI is InChI=1S/C20H27FO5/c1-11-6-7-13-19(18(11)22)26-17(10-20(13,2)21)12-8-15(24-4)16(25-5)9-14(12)23-3/h6,8-9,13,17-19,22H,7,10H2,1-5H3/t13-,17?,18-,19-,20?/m1/s1.
What are the key properties of (4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol?
(4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol has a molecular weight of 366.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-4-fluoro-4,7-dimethyl-2-(2,4,5-trimethoxyphenyl)-2,3,4a,5,8,8a-hexahydrochromen-8-ol is sourced from PubChem (CID 134145857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).