(6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one

C14H22O2 — CID 10998621

IUPAC(6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one
SMILESCCC[C@@H]1C(=O)C=CC=C(OC)[C@H]1CCC
InChIInChI=1S/C14H22O2/c1-4-7-11-12(8-5-2)14(16-3)10-6-9-13(11)15/h6,9-12H,4-5,7-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyNPLPAYHLYFDCFR-RYUDHWBXSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds5

About (6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one

(6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one (PubChem CID 10998621) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one.

Molecular Properties

Compound Name(6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one
PubChem CID10998621
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one
SMILESCCC[C@@H]1C(=O)C=CC=C(OC)[C@H]1CCC
InChIInChI=1S/C14H22O2/c1-4-7-11-12(8-5-2)14(16-3)10-6-9-13(11)15/h6,9-12H,4-5,7-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyNPLPAYHLYFDCFR-RYUDHWBXSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one 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 (6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one?
The IUPAC name of (6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one (CID 10998621) is (6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one.
What is the SMILES notation for (6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one?
The canonical SMILES for (6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one is CCC[C@@H]1C(=O)C=CC=C(OC)[C@H]1CCC.
What is the InChIKey of (6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one?
The InChIKey is NPLPAYHLYFDCFR-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-7-11-12(8-5-2)14(16-3)10-6-9-13(11)15/h6,9-12H,4-5,7-8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one?
(6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-5-methoxy-6,7-dipropylcyclohepta-2,4-dien-1-one is sourced from PubChem (CID 10998621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).