16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

C40H64O9 — CID 163068604

IUPAC16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
SMILESCC=C(C)CC(C)C(O)C(C)C1OC2(CC(O)C1C)OC(C(C)C(O)C(C)C=CC=CC=CC=CC=CC(CC(=O)O)OC)C(C)CC2O
InChIInChI=1S/C40H64O9/c1-10-25(2)21-27(4)37(46)31(8)39-29(6)33(41)24-40(49-39)34(42)22-28(5)38(48-40)30(7)36(45)26(3)19-17-15-13-11-12-14-16-18-20-32(47-9)23-35(43)44/h10-20,26-34,36-39,41-42,45-46H,21-24H2,1-9H3,(H,43,44)
InChIKeyWIONURARAAVKLU-UHFFFAOYSA-N
MW688.94 g/mol
LogP6.15
Rot. Bonds17

About 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid (PubChem CID 163068604) has the molecular formula C40H64O9 and a molecular weight of 688.94 g/mol. Its IUPAC name is 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid.

Molecular Properties

Compound Name16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
PubChem CID163068604
Molecular FormulaC40H64O9
Molecular Weight688.94 g/mol
Exact Mass688.46
IUPAC Name16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
SMILESCC=C(C)CC(C)C(O)C(C)C1OC2(CC(O)C1C)OC(C(C)C(O)C(C)C=CC=CC=CC=CC=CC(CC(=O)O)OC)C(C)CC2O
InChIInChI=1S/C40H64O9/c1-10-25(2)21-27(4)37(46)31(8)39-29(6)33(41)24-40(49-39)34(42)22-28(5)38(48-40)30(7)36(45)26(3)19-17-15-13-11-12-14-16-18-20-32(47-9)23-35(43)44/h10-20,26-34,36-39,41-42,45-46H,21-24H2,1-9H3,(H,43,44)
InChIKeyWIONURARAAVKLU-UHFFFAOYSA-N
XLogP6.15
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 56.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid?
The IUPAC name of 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid (CID 163068604) is 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid.
What is the SMILES notation for 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid?
The canonical SMILES for 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid is CC=C(C)CC(C)C(O)C(C)C1OC2(CC(O)C1C)OC(C(C)C(O)C(C)C=CC=CC=CC=CC=CC(CC(=O)O)OC)C(C)CC2O.
What is the InChIKey of 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid?
The InChIKey is WIONURARAAVKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O9/c1-10-25(2)21-27(4)37(46)31(8)39-29(6)33(41)24-40(49-39)34(42)22-28(5)38(48-40)30(7)36(45)26(3)19-17-15-13-11-12-14-16-18-20-32(47-9)23-35(43)44/h10-20,26-34,36-39,41-42,45-46H,21-24H2,1-9H3,(H,43,44).
What are the key properties of 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid?
16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid has a molecular weight of 688.94 g/mol, XLogP of 6.15, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4,11-dihydroxy-2-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-15-hydroxy-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid is sourced from PubChem (CID 163068604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).