(3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one

C12H16O2 — CID 11389920

IUPAC(3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one
SMILESC/C=C1/C(=O)C=C2[C@@H](OC)CCC[C@H]21
InChIInChI=1S/C12H16O2/c1-3-8-9-5-4-6-12(14-2)10(9)7-11(8)13/h3,7,9,12H,4-6H2,1-2H3/b8-3+/t9-,12-/m0/s1
InChIKeyIXKBCNRZABGSMO-MWLIQQAASA-N
MW192.26 g/mol
LogP2.26
Rot. Bonds1

About (3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one

(3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one (PubChem CID 11389920) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one.

Molecular Properties

Compound Name(3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one
PubChem CID11389920
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one
SMILESC/C=C1/C(=O)C=C2[C@@H](OC)CCC[C@H]21
InChIInChI=1S/C12H16O2/c1-3-8-9-5-4-6-12(14-2)10(9)7-11(8)13/h3,7,9,12H,4-6H2,1-2H3/b8-3+/t9-,12-/m0/s1
InChIKeyIXKBCNRZABGSMO-MWLIQQAASA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
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 (3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one?
The IUPAC name of (3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one (CID 11389920) is (3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one.
What is the SMILES notation for (3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one?
The canonical SMILES for (3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one is C/C=C1/C(=O)C=C2[C@@H](OC)CCC[C@H]21.
What is the InChIKey of (3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one?
The InChIKey is IXKBCNRZABGSMO-MWLIQQAASA-N. The full InChI is InChI=1S/C12H16O2/c1-3-8-9-5-4-6-12(14-2)10(9)7-11(8)13/h3,7,9,12H,4-6H2,1-2H3/b8-3+/t9-,12-/m0/s1.
What are the key properties of (3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one?
(3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,7S)-3-ethylidene-7-methoxy-4,5,6,7-tetrahydro-3aH-inden-2-one is sourced from PubChem (CID 11389920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).