13,15-dihydroxy-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

C25H36O4 — CID 162969597

IUPAC13,15-dihydroxy-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)OC4(O)CC3(C)O
InChIInChI=1S/C25H36O4/c1-15(2)7-6-8-16(3)17-11-12-23(4)13-20-21-18(9-10-19(17)23)22(26)29-25(21,28)14-24(20,5)27/h6-9,16-17,19-21,27-28H,10-14H2,1-5H3
InChIKeyKNMOPFLBPXTWRO-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.53
Rot. Bonds3

About 13,15-dihydroxy-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

13,15-dihydroxy-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 162969597) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 13,15-dihydroxy-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 Name13,15-dihydroxy-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 CID162969597
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name13,15-dihydroxy-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)OC4(O)CC3(C)O
InChIInChI=1S/C25H36O4/c1-15(2)7-6-8-16(3)17-11-12-23(4)13-20-21-18(9-10-19(17)23)22(26)29-25(21,28)14-24(20,5)27/h6-9,16-17,19-21,27-28H,10-14H2,1-5H3
InChIKeyKNMOPFLBPXTWRO-UHFFFAOYSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13,15-dihydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,15-dihydroxy-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 13,15-dihydroxy-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 162969597) is 13,15-dihydroxy-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 13,15-dihydroxy-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 13,15-dihydroxy-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)OC4(O)CC3(C)O.
What is the InChIKey of 13,15-dihydroxy-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 KNMOPFLBPXTWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-15(2)7-6-8-16(3)17-11-12-23(4)13-20-21-18(9-10-19(17)23)22(26)29-25(21,28)14-24(20,5)27/h6-9,16-17,19-21,27-28H,10-14H2,1-5H3.
What are the key properties of 13,15-dihydroxy-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?
13,15-dihydroxy-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 400.56 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15-dihydroxy-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 162969597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).