(5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]

C27H42O2 — CID 23265642

About (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]

(5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] (PubChem CID 23265642) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane].

Molecular Properties

• Compound Name: (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]
• PubChem CID: 23265642
• Molecular Formula: C27H42O2
• Molecular Weight: 398.63 g/mol
• Exact Mass: 398.32
• IUPAC Name: (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]
• SMILES: CC1C2C(CC3C4CC=C5CCCC[C@]5(C)C4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2
• InChI: InChI=1S/C27H42O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h8,17-18,20-24H,5-7,9-16H2,1-4H3/t17-,18?,20?,21?,22?,23?,24?,25+,26+,27-/m1/s1
• InChIKey: FVFFOZVQDWVGCD-AJTWBZSESA-N
• XLogP: 6.74
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.63
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The IUPAC name of (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] (CID 23265642) is (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane].

What is the SMILES notation for (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The canonical SMILES for (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] is CC1C2C(CC3C4CC=C5CCCC[C@]5(C)C4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2.

What is the InChIKey of (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The InChIKey is FVFFOZVQDWVGCD-AJTWBZSESA-N. The full InChI is InChI=1S/C27H42O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h8,17-18,20-24H,5-7,9-16H2,1-4H3/t17-,18?,20?,21?,22?,23?,24?,25+,26+,27-/m1/s1.

What are the key properties of (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

(5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] has a molecular weight of 398.63 g/mol, XLogP of 6.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,6R,7S,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] is sourced from PubChem (CID 23265642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).