16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one

C27H40O4 — CID 163023184

About 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one

16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one (PubChem CID 163023184) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one.

Molecular Properties

• Compound Name: 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one
• PubChem CID: 163023184
• Molecular Formula: C27H40O4
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one
• SMILES: CC1CCC2(OC1)OC1CC3C4C(=O)CC5=CC(O)CCC5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(28)11-17(25)12-21(23)29/h11,15-16,18-20,22-24,28H,5-10,12-14H2,1-4H3
• InChIKey: DQWPTGWKPLXJKS-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one?

The IUPAC name of 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one (CID 163023184) is 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one.

What is the SMILES notation for 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one?

The canonical SMILES for 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one is CC1CCC2(OC1)OC1CC3C4C(=O)CC5=CC(O)CCC5(C)C4CCC3(C)C1C2C.

What is the InChIKey of 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one?

The InChIKey is DQWPTGWKPLXJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(28)11-17(25)12-21(23)29/h11,15-16,18-20,22-24,28H,5-10,12-14H2,1-4H3.

What are the key properties of 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one?

16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one has a molecular weight of 428.61 g/mol, XLogP of 4.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one is sourced from PubChem (CID 163023184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).