(3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one

C11H18O2 — CID 135066680

IUPAC(3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
SMILESCOC1C[C@H]2CCCC(=O)[C@@]2(C)C1
InChIInChI=1S/C11H18O2/c1-11-7-9(13-2)6-8(11)4-3-5-10(11)12/h8-9H,3-7H2,1-2H3/t8-,9?,11+/m1/s1
InChIKeyPERXJXDJNXGXQP-RTVRGBPTSA-N
MW182.26 g/mol
LogP2.17
Rot. Bonds1

About (3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one

(3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one (PubChem CID 135066680) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
PubChem CID135066680
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
SMILESCOC1C[C@H]2CCCC(=O)[C@@]2(C)C1
InChIInChI=1S/C11H18O2/c1-11-7-9(13-2)6-8(11)4-3-5-10(11)12/h8-9H,3-7H2,1-2H3/t8-,9?,11+/m1/s1
InChIKeyPERXJXDJNXGXQP-RTVRGBPTSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The IUPAC name of (3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one (CID 135066680) is (3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The canonical SMILES for (3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one is COC1C[C@H]2CCCC(=O)[C@@]2(C)C1.
What is the InChIKey of (3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The InChIKey is PERXJXDJNXGXQP-RTVRGBPTSA-N. The full InChI is InChI=1S/C11H18O2/c1-11-7-9(13-2)6-8(11)4-3-5-10(11)12/h8-9H,3-7H2,1-2H3/t8-,9?,11+/m1/s1.
What are the key properties of (3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
(3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one has a molecular weight of 182.26 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one is sourced from PubChem (CID 135066680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).