(1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one

C20H32O2 — CID 162969454

About (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one

(1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one (PubChem CID 162969454) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one.

Molecular Properties

• Compound Name: (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
• PubChem CID: 162969454
• Molecular Formula: C20H32O2
• Molecular Weight: 304.47 g/mol
• Exact Mass: 304.24
• IUPAC Name: (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
• SMILES: C/C1=C/C=C(\C(C)C)CC[C@]2(C)O[C@H]2CC[C@@H](C)CC(=O)C1
• InChI: InChI=1S/C20H32O2/c1-14(2)17-8-6-15(3)12-18(21)13-16(4)7-9-19-20(5,22-19)11-10-17/h6,8,14,16,19H,7,9-13H2,1-5H3/b15-6-,17-8-/t16-,19+,20+/m1/s1
• InChIKey: LDROFFAQTPADQI-DXAXWEAWSA-N
• XLogP: 5.23
• TPSA: 29.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	304.47
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one?

The IUPAC name of (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one (CID 162969454) is (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one.

What is the SMILES notation for (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one?

The canonical SMILES for (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one is C/C1=C/C=C(\C(C)C)CC[C@]2(C)O[C@H]2CC[C@@H](C)CC(=O)C1.

What is the InChIKey of (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one?

The InChIKey is LDROFFAQTPADQI-DXAXWEAWSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)17-8-6-15(3)12-18(21)13-16(4)7-9-19-20(5,22-19)11-10-17/h6,8,14,16,19H,7,9-13H2,1-5H3/b15-6-,17-8-/t16-,19+,20+/m1/s1.

What are the key properties of (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one?

(1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one has a molecular weight of 304.47 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,8Z,10Z,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one is sourced from PubChem (CID 162969454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).