(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol

C30H50O — CID 25229600

IUPAC(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol
SMILESCC(C)=CCC/C(C)=C/CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1
InChIKeyDGAGPZOBTQYNRE-VMSIWEJCSA-N
MW426.73 g/mol
LogP8.79
Rot. Bonds7

About (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol

(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol (PubChem CID 25229600) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol.

Molecular Properties

Compound Name(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol
PubChem CID25229600
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol
SMILESCC(C)=CCC/C(C)=C/CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1
InChIKeyDGAGPZOBTQYNRE-VMSIWEJCSA-N
XLogP8.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol?
The IUPAC name of (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol (CID 25229600) is (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol.
What is the SMILES notation for (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol?
The canonical SMILES for (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol is CC(C)=CCC/C(C)=C/CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C.
What is the InChIKey of (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol?
The InChIKey is DGAGPZOBTQYNRE-VMSIWEJCSA-N. The full InChI is InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1.
What are the key properties of (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol?
(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol has a molecular weight of 426.73 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol is sourced from PubChem (CID 25229600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).