(3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one

C18H28O2 — CID 17369943

IUPAC(3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
SMILESC[C@]12CC(=O)CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C18H28O2/c1-17-8-7-15-13(14(17)5-6-16(17)20)4-3-11-9-12(19)10-18(11,15)2/h11,13-16,20H,3-10H2,1-2H3/t11?,13?,14?,15?,16-,17-,18-/m0/s1
InChIKeyZRIOQYDHRPOBLF-IMSPQKFQSA-N
MW276.42 g/mol
LogP3.57
Rot. Bonds

About (3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one

(3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one (PubChem CID 17369943) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one.

Molecular Properties

Compound Name(3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
PubChem CID17369943
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
SMILESC[C@]12CC(=O)CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C18H28O2/c1-17-8-7-15-13(14(17)5-6-16(17)20)4-3-11-9-12(19)10-18(11,15)2/h11,13-16,20H,3-10H2,1-2H3/t11?,13?,14?,15?,16-,17-,18-/m0/s1
InChIKeyZRIOQYDHRPOBLF-IMSPQKFQSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one?
The IUPAC name of (3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one (CID 17369943) is (3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one.
What is the SMILES notation for (3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one?
The canonical SMILES for (3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one is C[C@]12CC(=O)CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of (3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one?
The InChIKey is ZRIOQYDHRPOBLF-IMSPQKFQSA-N. The full InChI is InChI=1S/C18H28O2/c1-17-8-7-15-13(14(17)5-6-16(17)20)4-3-11-9-12(19)10-18(11,15)2/h11,13-16,20H,3-10H2,1-2H3/t11?,13?,14?,15?,16-,17-,18-/m0/s1.
What are the key properties of (3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one?
(3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one has a molecular weight of 276.42 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,6S)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one is sourced from PubChem (CID 17369943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).