(1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol

C27H42O3 — CID 163027893

About (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol

(1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol (PubChem CID 163027893) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol.

Molecular Properties

• Compound Name: (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol
• PubChem CID: 163027893
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol
• SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@@H]5C[C@H](O)CC[C@@]5(C)C4=CC[C@@]3(C)[C@@H]1[C@H]2C
• InChI: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h9,16-20,22-24,28H,5-8,10-15H2,1-4H3/t16-,17+,18+,19+,20-,22+,23-,24+,25+,26+,27+/m0/s1
• InChIKey: QCVKYDNFSXDPSW-SLLDNJQDSA-N
• XLogP: 5.71
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
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 (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol?

The IUPAC name of (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol (CID 163027893) is (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol.

What is the SMILES notation for (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol?

The canonical SMILES for (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@@H]5C[C@H](O)CC[C@@]5(C)C4=CC[C@@]3(C)[C@@H]1[C@H]2C.

What is the InChIKey of (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol?

The InChIKey is QCVKYDNFSXDPSW-SLLDNJQDSA-N. The full InChI is InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h9,16-20,22-24,28H,5-8,10-15H2,1-4H3/t16-,17+,18+,19+,20-,22+,23-,24+,25+,26+,27+/m0/s1.

What are the key properties of (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol?

(1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol has a molecular weight of 414.63 g/mol, XLogP of 5.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol is sourced from PubChem (CID 163027893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).