[2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate

C32H46O5 — CID 541417

IUPAC[2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3=CCC45C(=O)OC(C)(CCC=C(C)C)C4C(=O)CC5(C)C3CCC2C1(C)C
InChIInChI=1S/C32H46O5/c1-19(2)10-9-15-31(8)26-23(34)18-30(7)22-11-12-24-28(4,5)25(36-20(3)33)14-16-29(24,6)21(22)13-17-32(26,30)27(35)37-31/h10,13,22,24-26H,9,11-12,14-18H2,1-8H3
InChIKeyQRSBJVOULFMDFG-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.74
Rot. Bonds4

About [2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate

[2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate (PubChem CID 541417) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is [2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate.

Molecular Properties

Compound Name[2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate
PubChem CID541417
Molecular FormulaC32H46O5
Molecular Weight510.72 g/mol
Exact Mass510.33
IUPAC Name[2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3=CCC45C(=O)OC(C)(CCC=C(C)C)C4C(=O)CC5(C)C3CCC2C1(C)C
InChIInChI=1S/C32H46O5/c1-19(2)10-9-15-31(8)26-23(34)18-30(7)22-11-12-24-28(4,5)25(36-20(3)33)14-16-29(24,6)21(22)13-17-32(26,30)27(35)37-31/h10,13,22,24-26H,9,11-12,14-18H2,1-8H3
InChIKeyQRSBJVOULFMDFG-UHFFFAOYSA-N
XLogP6.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate?
The IUPAC name of [2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate (CID 541417) is [2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate.
What is the SMILES notation for [2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate?
The canonical SMILES for [2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate is CC(=O)OC1CCC2(C)C3=CCC45C(=O)OC(C)(CCC=C(C)C)C4C(=O)CC5(C)C3CCC2C1(C)C.
What is the InChIKey of [2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate?
The InChIKey is QRSBJVOULFMDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O5/c1-19(2)10-9-15-31(8)26-23(34)18-30(7)22-11-12-24-28(4,5)25(36-20(3)33)14-16-29(24,6)21(22)13-17-32(26,30)27(35)37-31/h10,13,22,24-26H,9,11-12,14-18H2,1-8H3.
What are the key properties of [2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate?
[2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate has a molecular weight of 510.72 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl] acetate is sourced from PubChem (CID 541417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).