(3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol

C21H22O2 — CID 11855726

IUPAC(3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol
SMILESC=Cc1cc(O)cc2c1C[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIInChI=1S/C21H22O2/c1-2-13-10-16(23)11-21-18-5-3-4-17(18)20(12-19(13)21)14-6-8-15(22)9-7-14/h2,6-11,17-18,20,22-23H,1,3-5,12H2/t17-,18+,20-/m0/s1
InChIKeyYCYUNFATCDZICY-NSHGMRRFSA-N
MW306.41 g/mol
LogP4.96
Rot. Bonds2

About (3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol

(3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol (PubChem CID 11855726) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol.

Molecular Properties

Compound Name(3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol
PubChem CID11855726
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name(3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol
SMILESC=Cc1cc(O)cc2c1C[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIInChI=1S/C21H22O2/c1-2-13-10-16(23)11-21-18-5-3-4-17(18)20(12-19(13)21)14-6-8-15(22)9-7-14/h2,6-11,17-18,20,22-23H,1,3-5,12H2/t17-,18+,20-/m0/s1
InChIKeyYCYUNFATCDZICY-NSHGMRRFSA-N
XLogP4.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol with MolForge

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Related Compounds

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CID 5756
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CID 5757
Estrone
CID 5870
Ethinylestradiol
CID 5991
alpha-Estradiol
CID 68570
Equilin
CID 223368
9-Phenanthrol
CID 10229
1-Hydroxypyrene
CID 21387
4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)
CID 6815
2-Hydroxyestradiol
CID 247304
2-Hydroxyfluorene
CID 75547
trans-Ferruginol
CID 442027

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol?
The IUPAC name of (3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol (CID 11855726) is (3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol.
What is the SMILES notation for (3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol?
The canonical SMILES for (3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol is C=Cc1cc(O)cc2c1C[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21.
What is the InChIKey of (3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol?
The InChIKey is YCYUNFATCDZICY-NSHGMRRFSA-N. The full InChI is InChI=1S/C21H22O2/c1-2-13-10-16(23)11-21-18-5-3-4-17(18)20(12-19(13)21)14-6-8-15(22)9-7-14/h2,6-11,17-18,20,22-23H,1,3-5,12H2/t17-,18+,20-/m0/s1.
What are the key properties of (3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol?
(3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol has a molecular weight of 306.41 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-6-ethenyl-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-8-ol is sourced from PubChem (CID 11855726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).