6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one

C30H44O6 — CID 162949750

IUPAC6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
SMILESCC(C)CCCC12C(O)CCC(C)(C)C1C1CC(C)(C#CCCC(=O)O1)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C30H44O6/c1-20(2)9-8-14-29-23(31)12-15-27(3,4)26(29)22-18-28(5,13-7-6-10-24(32)36-22)30(29,34)16-11-21-17-25(33)35-19-21/h17,20,22-23,26,31,34H,6,8-12,14-16,18-19H2,1-5H3
InChIKeyHLFLGLYFQIHDFJ-UHFFFAOYSA-N
MW500.68 g/mol
LogP4.71
Rot. Bonds7

About 6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one

6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (PubChem CID 162949750) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is 6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.

Molecular Properties

Compound Name6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
PubChem CID162949750
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
SMILESCC(C)CCCC12C(O)CCC(C)(C)C1C1CC(C)(C#CCCC(=O)O1)C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C30H44O6/c1-20(2)9-8-14-29-23(31)12-15-27(3,4)26(29)22-18-28(5,13-7-6-10-24(32)36-22)30(29,34)16-11-21-17-25(33)35-19-21/h17,20,22-23,26,31,34H,6,8-12,14-16,18-19H2,1-5H3
InChIKeyHLFLGLYFQIHDFJ-UHFFFAOYSA-N
XLogP4.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The IUPAC name of 6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (CID 162949750) is 6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.
What is the SMILES notation for 6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The canonical SMILES for 6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is CC(C)CCCC12C(O)CCC(C)(C)C1C1CC(C)(C#CCCC(=O)O1)C2(O)CCC1=CC(=O)OC1.
What is the InChIKey of 6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The InChIKey is HLFLGLYFQIHDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O6/c1-20(2)9-8-14-29-23(31)12-15-27(3,4)26(29)22-18-28(5,13-7-6-10-24(32)36-22)30(29,34)16-11-21-17-25(33)35-19-21/h17,20,22-23,26,31,34H,6,8-12,14-16,18-19H2,1-5H3.
What are the key properties of 6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one has a molecular weight of 500.68 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-3,3,9-trimethyl-7-(4-methylpentyl)-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is sourced from PubChem (CID 162949750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).