(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol

C31H50O2 — CID 51042625

IUPAC(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol
SMILESC=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCCO)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C31H50O2/c1-21(2)23(5)10-11-24(20-33)26-14-17-31(8)28-13-12-25(22(3)4)29(6,16-9-19-32)27(28)15-18-30(26,31)7/h13,15,21,24-26,32-33H,3,5,9-12,14,16-20H2,1-2,4,6-8H3/t24-,25-,26+,29-,30+,31-/m0/s1
InChIKeyLDWVZRRXYBSROZ-CBKWYONESA-N
MW454.74 g/mol
LogP7.64
Rot. Bonds10

About (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol

(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol (PubChem CID 51042625) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol
PubChem CID51042625
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Name(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol
SMILESC=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCCO)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C31H50O2/c1-21(2)23(5)10-11-24(20-33)26-14-17-31(8)28-13-12-25(22(3)4)29(6,16-9-19-32)27(28)15-18-30(26,31)7/h13,15,21,24-26,32-33H,3,5,9-12,14,16-20H2,1-2,4,6-8H3/t24-,25-,26+,29-,30+,31-/m0/s1
InChIKeyLDWVZRRXYBSROZ-CBKWYONESA-N
XLogP7.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol with MolForge

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Related Compounds

25-Hydroxyvitamin D3
CID 5283731
Abietinol
CID 443474
20S-Hydroxyvitamin D3
CID 46938678
8-Dehydrocholesterol
CID 129846
Previtamin D3
CID 5281058
Dehydroergosterol
CID 6436660
(2S,4R)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,4-diol
CID 127049261
(2S,4S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,4-diol
CID 127049581
22-Hydroxyvitamin D3
CID 24779649
Calcifediol (USAN:USP:INN:BAN)
CID 6441383
Dedrogyl
CID 5353325
Tachysterol3
CID 5283713

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol?
The IUPAC name of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol (CID 51042625) is (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol.
What is the SMILES notation for (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol?
The canonical SMILES for (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol is C=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCCO)C3=CC[C@]12C)C(C)C.
What is the InChIKey of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol?
The InChIKey is LDWVZRRXYBSROZ-CBKWYONESA-N. The full InChI is InChI=1S/C31H50O2/c1-21(2)23(5)10-11-24(20-33)26-14-17-31(8)28-13-12-25(22(3)4)29(6,16-9-19-32)27(28)15-18-30(26,31)7/h13,15,21,24-26,32-33H,3,5,9-12,14,16-20H2,1-2,4,6-8H3/t24-,25-,26+,29-,30+,31-/m0/s1.
What are the key properties of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol?
(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol has a molecular weight of 454.74 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptan-1-ol is sourced from PubChem (CID 51042625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).