(1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one

C11H16O2 — CID 118031010

IUPAC(1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC=C1C(=O)CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C11H16O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h8,10,13H,1,3-6H2,2H3/t8-,10-,11-/m0/s1
InChIKeyDDNKBSAPQQPVIP-LSJOCFKGSA-N
MW180.25 g/mol
LogP1.68
Rot. Bonds

About (1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one

(1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one (PubChem CID 118031010) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one.

Molecular Properties

Compound Name(1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
PubChem CID118031010
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC=C1C(=O)CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C11H16O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h8,10,13H,1,3-6H2,2H3/t8-,10-,11-/m0/s1
InChIKeyDDNKBSAPQQPVIP-LSJOCFKGSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The IUPAC name of (1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one (CID 118031010) is (1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one.
What is the SMILES notation for (1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The canonical SMILES for (1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one is C=C1C(=O)CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The InChIKey is DDNKBSAPQQPVIP-LSJOCFKGSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h8,10,13H,1,3-6H2,2H3/t8-,10-,11-/m0/s1.
What are the key properties of (1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
(1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one has a molecular weight of 180.25 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one is sourced from PubChem (CID 118031010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).