(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol

C27H44O3 — CID 132514615

About (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol

(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol (PubChem CID 132514615) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol.

Molecular Properties

• Compound Name: (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
• PubChem CID: 132514615
• Molecular Formula: C27H44O3
• Molecular Weight: 416.65 g/mol
• Exact Mass: 416.33
• IUPAC Name: (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
• SMILES: CC(CO)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
• InChI: InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-29H,5,7-15H2,1-4H3/t16?,17-,19+,20-,21+,22+,23-,24+,25+,26+,27+/m1/s1
• InChIKey: FYYDHQYCPMWNIL-BEOZTXAWSA-N
• XLogP: 5.35
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?

The IUPAC name of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol (CID 132514615) is (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol.

What is the SMILES notation for (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?

The canonical SMILES for (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol is CC(CO)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.

What is the InChIKey of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?

The InChIKey is FYYDHQYCPMWNIL-BEOZTXAWSA-N. The full InChI is InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-29H,5,7-15H2,1-4H3/t16?,17-,19+,20-,21+,22+,23-,24+,25+,26+,27+/m1/s1.

What are the key properties of (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol?

(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol has a molecular weight of 416.65 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol is sourced from PubChem (CID 132514615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).