(1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one

C20H32O2 — CID 162915845

About (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one

(1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one (PubChem CID 162915845) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one.

Molecular Properties

• Compound Name: (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
• PubChem CID: 162915845
• Molecular Formula: C20H32O2
• Molecular Weight: 304.47 g/mol
• Exact Mass: 304.24
• IUPAC Name: (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
• SMILES: C=C(C)[C@H]1/C=C(\C(C)C)CC[C@]2(C)O[C@H]2CC[C@H](C)CC1=O
• InChI: InChI=1S/C20H32O2/c1-13(2)16-9-10-20(6)19(22-20)8-7-15(5)11-18(21)17(12-16)14(3)4/h12-13,15,17,19H,3,7-11H2,1-2,4-6H3/b16-12-/t15-,17+,19-,20-/m0/s1
• InChIKey: XCLKNXURBGEDOT-CDYNDESTSA-N
• XLogP: 5.09
• TPSA: 29.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	304.47
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?

The IUPAC name of (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one (CID 162915845) is (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one.

What is the SMILES notation for (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?

The canonical SMILES for (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one is C=C(C)[C@H]1/C=C(\C(C)C)CC[C@]2(C)O[C@H]2CC[C@H](C)CC1=O.

What is the InChIKey of (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?

The InChIKey is XCLKNXURBGEDOT-CDYNDESTSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)16-9-10-20(6)19(22-20)8-7-15(5)11-18(21)17(12-16)14(3)4/h12-13,15,17,19H,3,7-11H2,1-2,4-6H3/b16-12-/t15-,17+,19-,20-/m0/s1.

What are the key properties of (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one?

(1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one has a molecular weight of 304.47 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7R,8Z,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one is sourced from PubChem (CID 162915845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).