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

C30H50O3 — CID 51039395

IUPAC(2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol
SMILESC=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@H](CO)CCC=C(C)C)[C@H](O)C[C@@]23C)[C@@]1(C)CCCO
InChIInChI=1S/C30H50O3/c1-20(2)10-8-11-22(19-32)27-26(33)18-30(7)25-13-12-23(21(3)4)28(5,15-9-17-31)24(25)14-16-29(27,30)6/h10,22-23,26-27,31-33H,3,8-9,11-19H2,1-2,4-7H3/t22-,23-,26+,27-,28-,29+,30-/m0/s1
InChIKeyXSDXDDDOYSJCHX-WBLNUXJMSA-N
MW458.73 g/mol
LogP6.59
Rot. Bonds9

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

(2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol (PubChem CID 51039395) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol
PubChem CID51039395
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol
SMILESC=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@H](CO)CCC=C(C)C)[C@H](O)C[C@@]23C)[C@@]1(C)CCCO
InChIInChI=1S/C30H50O3/c1-20(2)10-8-11-22(19-32)27-26(33)18-30(7)25-13-12-23(21(3)4)28(5,15-9-17-31)24(25)14-16-29(27,30)6/h10,22-23,26-27,31-33H,3,8-9,11-19H2,1-2,4-7H3/t22-,23-,26+,27-,28-,29+,30-/m0/s1
InChIKeyXSDXDDDOYSJCHX-WBLNUXJMSA-N
XLogP6.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol?
The IUPAC name of (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol (CID 51039395) is (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol.
What is the SMILES notation for (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol?
The canonical SMILES for (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol is C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@H](CO)CCC=C(C)C)[C@H](O)C[C@@]23C)[C@@]1(C)CCCO.
What is the InChIKey of (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol?
The InChIKey is XSDXDDDOYSJCHX-WBLNUXJMSA-N. The full InChI is InChI=1S/C30H50O3/c1-20(2)10-8-11-22(19-32)27-26(33)18-30(7)25-13-12-23(21(3)4)28(5,15-9-17-31)24(25)14-16-29(27,30)6/h10,22-23,26-27,31-33H,3,8-9,11-19H2,1-2,4-7H3/t22-,23-,26+,27-,28-,29+,30-/m0/s1.
What are the key properties of (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol?
(2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol has a molecular weight of 458.73 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,6S,7S,9bR)-3-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-6-(3-hydroxypropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-2-ol is sourced from PubChem (CID 51039395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).