15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one

C25H36O3 — CID 162815747

IUPAC15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
SMILESCC(C)=CC=CC(C)C1CCC2(C)CC3C4C(=CCC12)C(=O)OC4CC3(C)O
InChIInChI=1S/C25H36O3/c1-15(2)7-6-8-16(3)17-11-12-24(4)13-20-22-18(9-10-19(17)24)23(26)28-21(22)14-25(20,5)27/h6-9,16-17,19-22,27H,10-14H2,1-5H3
InChIKeyLVRJVYJRRUKQAT-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.21
Rot. Bonds3

About 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one

15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one (PubChem CID 162815747) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one.

Molecular Properties

Compound Name15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
PubChem CID162815747
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
SMILESCC(C)=CC=CC(C)C1CCC2(C)CC3C4C(=CCC12)C(=O)OC4CC3(C)O
InChIInChI=1S/C25H36O3/c1-15(2)7-6-8-16(3)17-11-12-24(4)13-20-22-18(9-10-19(17)24)23(26)28-21(22)14-25(20,5)27/h6-9,16-17,19-22,27H,10-14H2,1-5H3
InChIKeyLVRJVYJRRUKQAT-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The IUPAC name of 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one (CID 162815747) is 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one.
What is the SMILES notation for 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The canonical SMILES for 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one is CC(C)=CC=CC(C)C1CCC2(C)CC3C4C(=CCC12)C(=O)OC4CC3(C)O.
What is the InChIKey of 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The InChIKey is LVRJVYJRRUKQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c1-15(2)7-6-8-16(3)17-11-12-24(4)13-20-22-18(9-10-19(17)24)23(26)28-21(22)14-25(20,5)27/h6-9,16-17,19-22,27H,10-14H2,1-5H3.
What are the key properties of 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one has a molecular weight of 384.56 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one is sourced from PubChem (CID 162815747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).