[6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate

C25H44O9 — CID 12907474

IUPAC[6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate
SMILESCOC1C(OC(C)=O)CC(=O)OC(C)CCCCCC(O)C(C)CC(CC2OCC(C)O2)C1O
InChIInChI=1S/C25H44O9/c1-15-11-19(12-23-31-14-17(3)33-23)24(29)25(30-5)21(34-18(4)26)13-22(28)32-16(2)9-7-6-8-10-20(15)27/h15-17,19-21,23-25,27,29H,6-14H2,1-5H3
InChIKeyDLYAOIJJZIFLET-UHFFFAOYSA-N
MW488.62 g/mol
LogP2.73
Rot. Bonds4

About [6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate

[6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate (PubChem CID 12907474) has the molecular formula C25H44O9 and a molecular weight of 488.62 g/mol. Its IUPAC name is [6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate.

Molecular Properties

Compound Name[6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate
PubChem CID12907474
Molecular FormulaC25H44O9
Molecular Weight488.62 g/mol
Exact Mass488.30
IUPAC Name[6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate
SMILESCOC1C(OC(C)=O)CC(=O)OC(C)CCCCCC(O)C(C)CC(CC2OCC(C)O2)C1O
InChIInChI=1S/C25H44O9/c1-15-11-19(12-23-31-14-17(3)33-23)24(29)25(30-5)21(34-18(4)26)13-22(28)32-16(2)9-7-6-8-10-20(15)27/h15-17,19-21,23-25,27,29H,6-14H2,1-5H3
InChIKeyDLYAOIJJZIFLET-UHFFFAOYSA-N
XLogP2.73
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate?
The IUPAC name of [6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate (CID 12907474) is [6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate.
What is the SMILES notation for [6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate?
The canonical SMILES for [6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate is COC1C(OC(C)=O)CC(=O)OC(C)CCCCCC(O)C(C)CC(CC2OCC(C)O2)C1O.
What is the InChIKey of [6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate?
The InChIKey is DLYAOIJJZIFLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O9/c1-15-11-19(12-23-31-14-17(3)33-23)24(29)25(30-5)21(34-18(4)26)13-22(28)32-16(2)9-7-6-8-10-20(15)27/h15-17,19-21,23-25,27,29H,6-14H2,1-5H3.
What are the key properties of [6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate?
[6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate has a molecular weight of 488.62 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6,10-dihydroxy-5-methoxy-9,16-dimethyl-7-[(4-methyl-1,3-dioxolan-2-yl)methyl]-2-oxo-oxacyclohexadec-4-yl] acetate is sourced from PubChem (CID 12907474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).