(2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol

C29H48O2 — CID 167074379

About (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol

(2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol (PubChem CID 167074379) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol.

Molecular Properties

• Compound Name: (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol
• PubChem CID: 167074379
• Molecular Formula: C29H48O2
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.37
• IUPAC Name: (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol
• SMILES: CC(C)=CCC[C@](C)(O)C1CCC2[C@]3(C)CCC4C(C)(C)CCC[C@]4(C)C3CC3O[C@]321
• InChI: InChI=1S/C29H48O2/c1-19(2)10-8-16-28(7,30)22-12-11-21-27(6)17-13-20-25(3,4)14-9-15-26(20,5)23(27)18-24-29(21,22)31-24/h10,20-24,30H,8-9,11-18H2,1-7H3/t20?,21?,22?,23?,24?,26-,27-,28-,29+/m0/s1
• InChIKey: QYGLEXGVLOQJBV-YZUCHPSPSA-N
• XLogP: 7.30
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.70
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
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 (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol?

The IUPAC name of (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol (CID 167074379) is (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol.

What is the SMILES notation for (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol?

The canonical SMILES for (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol is CC(C)=CCC[C@](C)(O)C1CCC2[C@]3(C)CCC4C(C)(C)CCC[C@]4(C)C3CC3O[C@]321.

What is the InChIKey of (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol?

The InChIKey is QYGLEXGVLOQJBV-YZUCHPSPSA-N. The full InChI is InChI=1S/C29H48O2/c1-19(2)10-8-16-28(7,30)22-12-11-21-27(6)17-13-20-25(3,4)14-9-15-26(20,5)23(27)18-24-29(21,22)31-24/h10,20-24,30H,8-9,11-18H2,1-7H3/t20?,21?,22?,23?,24?,26-,27-,28-,29+/m0/s1.

What are the key properties of (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol?

(2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol has a molecular weight of 428.70 g/mol, XLogP of 7.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol is sourced from PubChem (CID 167074379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).