(1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]

C27H42O2 — CID 22296734

About (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]

(1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane] (PubChem CID 22296734) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane].

Molecular Properties

• Compound Name: (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]
• PubChem CID: 22296734
• Molecular Formula: C27H42O2
• Molecular Weight: 398.63 g/mol
• Exact Mass: 398.32
• IUPAC Name: (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]
• SMILES: CC1CC[C@@]2(OC1)O[C@H]1C=C3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• 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/h15,17-21,23-24H,5-14,16H2,1-4H3/t17?,18-,19?,20+,21-,23-,24-,25-,26-,27+/m0/s1
• InChIKey: BHRCTEPEKAMYFH-ULZGMWFZSA-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 (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]?

The IUPAC name of (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane] (CID 22296734) is (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane].

What is the SMILES notation for (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]?

The canonical SMILES for (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane] is CC1CC[C@@]2(OC1)O[C@H]1C=C3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]?

The InChIKey is BHRCTEPEKAMYFH-ULZGMWFZSA-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/h15,17-21,23-24H,5-14,16H2,1-4H3/t17?,18-,19?,20+,21-,23-,24-,25-,26-,27+/m0/s1.

What are the key properties of (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]?

(1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-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 (1R,4S,6R,7S,8R,9R,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane] is sourced from PubChem (CID 22296734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).