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

C30H50O2 — CID 25229588

IUPAC(3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol
SMILESC/C(=C\CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)CCC1OC1(C)C
InChIInChI=1S/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1
InChIKeyXKTXMMLYQVPCBO-JJDXWHOQSA-N
MW442.73 g/mol
LogP8.00
Rot. Bonds7

About (3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-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-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol (PubChem CID 25229588) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-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-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol
PubChem CID25229588
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol
SMILESC/C(=C\CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)CCC1OC1(C)C
InChIInChI=1S/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1
InChIKeyXKTXMMLYQVPCBO-JJDXWHOQSA-N
XLogP8.00
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-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-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol (CID 25229588) is (3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-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-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-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-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol is C/C(=C\CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)CCC1OC1(C)C.
What is the InChIKey of (3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol?
The InChIKey is XKTXMMLYQVPCBO-JJDXWHOQSA-N. The full InChI is InChI=1S/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1.
What are the key properties of (3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-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-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-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 442.73 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-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 25229588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).