4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one

C36H64O7 — CID 85202317

IUPAC4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)OCO2)O1
InChIInChI=1S/C36H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-32(38)33-23-24-35(43-33)34-22-21-31(40-27-41-34)19-16-13-11-12-15-18-30(37)26-29-25-28(2)42-36(29)39/h25,28,30-35,37-38H,3-24,26-27H2,1-2H3
InChIKeyLAAZBSDOLUOJBG-UHFFFAOYSA-N
MW608.90 g/mol
LogP8.08
Rot. Bonds23

About 4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one

4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one (PubChem CID 85202317) has the molecular formula C36H64O7 and a molecular weight of 608.90 g/mol. Its IUPAC name is 4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one
PubChem CID85202317
Molecular FormulaC36H64O7
Molecular Weight608.90 g/mol
Exact Mass608.47
IUPAC Name4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)OCO2)O1
InChIInChI=1S/C36H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-32(38)33-23-24-35(43-33)34-22-21-31(40-27-41-34)19-16-13-11-12-15-18-30(37)26-29-25-28(2)42-36(29)39/h25,28,30-35,37-38H,3-24,26-27H2,1-2H3
InChIKeyLAAZBSDOLUOJBG-UHFFFAOYSA-N
XLogP8.08
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.90
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Isodesaacetyluvaricin
CID 44306490
Annoglaucin
CID 393475
Asitribin
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Acetogenins
CID 393472
Isodesacetyluvaricin
CID 44591854
Chamuvarinin
CID 11342455
Desacetyluvaricin
CID 127149

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one (CID 85202317) is 4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC(O)C1CCC(C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)OCO2)O1.
What is the InChIKey of 4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one?
The InChIKey is LAAZBSDOLUOJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-32(38)33-23-24-35(43-33)34-22-21-31(40-27-41-34)19-16-13-11-12-15-18-30(37)26-29-25-28(2)42-36(29)39/h25,28,30-35,37-38H,3-24,26-27H2,1-2H3.
What are the key properties of 4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one?
4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one has a molecular weight of 608.90 g/mol, XLogP of 8.08, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-9-[7-[5-(1-hydroxytridecyl)oxolan-2-yl]-1,3-dioxepan-4-yl]nonyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 85202317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).