16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C34H54O8 — CID 75287457

IUPAC16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCCC(O)C(C)C=CC(=O)C(C)C(O)C(C)C1OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC1OC
InChIInChI=1S/C34H54O8/c1-11-27(35)22(4)15-16-28(36)25(7)32(38)26(8)33-29(40-9)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-30(41-10)34(39)42-33/h12-16,18-19,22-27,29,31-33,35,37-38H,11,17H2,1-10H3
InChIKeyBGXPLISAUSXTHZ-UHFFFAOYSA-N
MW590.80 g/mol
LogP5.09
Rot. Bonds10

About 16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 75287457) has the molecular formula C34H54O8 and a molecular weight of 590.80 g/mol. Its IUPAC name is 16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID75287457
Molecular FormulaC34H54O8
Molecular Weight590.80 g/mol
Exact Mass590.38
IUPAC Name16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCCC(O)C(C)C=CC(=O)C(C)C(O)C(C)C1OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC1OC
InChIInChI=1S/C34H54O8/c1-11-27(35)22(4)15-16-28(36)25(7)32(38)26(8)33-29(40-9)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-30(41-10)34(39)42-33/h12-16,18-19,22-27,29,31-33,35,37-38H,11,17H2,1-10H3
InChIKeyBGXPLISAUSXTHZ-UHFFFAOYSA-N
XLogP5.09
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of 16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 75287457) is 16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for 16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for 16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CCC(O)C(C)C=CC(=O)C(C)C(O)C(C)C1OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC1OC.
What is the InChIKey of 16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is BGXPLISAUSXTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O8/c1-11-27(35)22(4)15-16-28(36)25(7)32(38)26(8)33-29(40-9)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-30(41-10)34(39)42-33/h12-16,18-19,22-27,29,31-33,35,37-38H,11,17H2,1-10H3.
What are the key properties of 16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 590.80 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 75287457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).