(3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol

C21H29ClO3 — CID 71697145

IUPAC(3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol
SMILESC=C1CC[C@H]2[C@](C)(Cc3cc(OC)cc(OC)c3Cl)[C@H](O)CC[C@@]12C
InChIInChI=1S/C21H29ClO3/c1-13-6-7-17-20(13,2)9-8-18(23)21(17,3)12-14-10-15(24-4)11-16(25-5)19(14)22/h10-11,17-18,23H,1,6-9,12H2,2-5H3/t17-,18-,20+,21+/m1/s1
InChIKeyFUBPKMUZOLXPNE-QCFAMHMHSA-N
MW364.91 g/mol
LogP5.03
Rot. Bonds4

About (3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol

(3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol (PubChem CID 71697145) has the molecular formula C21H29ClO3 and a molecular weight of 364.91 g/mol. Its IUPAC name is (3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol.

Molecular Properties

Compound Name(3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol
PubChem CID71697145
Molecular FormulaC21H29ClO3
Molecular Weight364.91 g/mol
Exact Mass364.18
IUPAC Name(3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol
SMILESC=C1CC[C@H]2[C@](C)(Cc3cc(OC)cc(OC)c3Cl)[C@H](O)CC[C@@]12C
InChIInChI=1S/C21H29ClO3/c1-13-6-7-17-20(13,2)9-8-18(23)21(17,3)12-14-10-15(24-4)11-16(25-5)19(14)22/h10-11,17-18,23H,1,6-9,12H2,2-5H3/t17-,18-,20+,21+/m1/s1
InChIKeyFUBPKMUZOLXPNE-QCFAMHMHSA-N
XLogP5.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.91
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol with MolForge

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Related Compounds

(2S,4aR,5S,8aR)-5-[(2,5-dimethoxyphenyl)methyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11451205
(4aS,5R,6R,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 15275969
(2R,5S,6S,7R)-6-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-2,5,6,11,11-pentamethyl-12,13-dioxatricyclo[8.6.0.02,7]hexadec-1(10)-en-14-one
CID 162876353
(4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene
CID 122363828
methyl 3,4-diacetyloxy-5-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]benzoate
CID 14337575
(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 23252174
(1S,2S,4aR,10aS)-1,7-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
CID 102586337
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]-2-methylcyclohexan-1-ol
CID 111696225
[2-[[(1S,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate
CID 102080254
methyl 3-[[(1S,2S,4aS,8aR)-1-(hydroxymethyl)-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-methoxybenzoate
CID 10597254
[2-[[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-formyl-6-hydroxyphenyl] hydrogen sulfate
CID 163185195
(1R)-4,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-1-ol
CID 79837577

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol?
The IUPAC name of (3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol (CID 71697145) is (3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol.
What is the SMILES notation for (3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol?
The canonical SMILES for (3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol is C=C1CC[C@H]2[C@](C)(Cc3cc(OC)cc(OC)c3Cl)[C@H](O)CC[C@@]12C.
What is the InChIKey of (3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol?
The InChIKey is FUBPKMUZOLXPNE-QCFAMHMHSA-N. The full InChI is InChI=1S/C21H29ClO3/c1-13-6-7-17-20(13,2)9-8-18(23)21(17,3)12-14-10-15(24-4)11-16(25-5)19(14)22/h10-11,17-18,23H,1,6-9,12H2,2-5H3/t17-,18-,20+,21+/m1/s1.
What are the key properties of (3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol?
(3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol has a molecular weight of 364.91 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol is sourced from PubChem (CID 71697145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).