(2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

C24H36O2 — CID 147067643

About (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one

(2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (PubChem CID 147067643) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.

Molecular Properties

• Compound Name: (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
• PubChem CID: 147067643
• Molecular Formula: C24H36O2
• Molecular Weight: 356.55 g/mol
• Exact Mass: 356.27
• IUPAC Name: (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
• SMILES: CCC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1[C@@H]1O[C@H]31
• InChI: InChI=1S/C24H36O2/c1-5-6-14(2)16-7-8-17-20-18(10-12-23(16,17)3)24(4)11-9-15(25)13-19(24)21-22(20)26-21/h13-14,16-18,20-22H,5-12H2,1-4H3/t14-,16-,17?,18?,20?,21+,22-,23-,24-/m1/s1
• InChIKey: BEKSECQCHJONAM-QOVNIZNCSA-N
• XLogP: 5.56
• TPSA: 29.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.55
LogP ≤ 5	5.56
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 (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?

The IUPAC name of (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one (CID 147067643) is (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one.

What is the SMILES notation for (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?

The canonical SMILES for (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is CCC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1[C@@H]1O[C@H]31.

What is the InChIKey of (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?

The InChIKey is BEKSECQCHJONAM-QOVNIZNCSA-N. The full InChI is InChI=1S/C24H36O2/c1-5-6-14(2)16-7-8-17-20-18(10-12-23(16,17)3)24(4)11-9-15(25)13-19(24)21-22(20)26-21/h13-14,16-18,20-22H,5-12H2,1-4H3/t14-,16-,17?,18?,20?,21+,22-,23-,24-/m1/s1.

What are the key properties of (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one?

(2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one has a molecular weight of 356.55 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,10R,14R,15R)-10,14-dimethyl-15-[(2R)-pentan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one is sourced from PubChem (CID 147067643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).