4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

C16H26O8 — CID 14020067

IUPAC4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCC1COC(=O)C2C(C)C(OC3OC(CO)C(O)C(O)C3O)CC12
InChIInChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3
InChIKeyCUIDBUWFCFYEPL-UHFFFAOYSA-N
MW346.38 g/mol
LogP-1.36
Rot. Bonds3

About 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 14020067) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID14020067
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCC1COC(=O)C2C(C)C(OC3OC(CO)C(O)C(O)C3O)CC12
InChIInChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3
InChIKeyCUIDBUWFCFYEPL-UHFFFAOYSA-N
XLogP-1.36
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (CID 14020067) is 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is CC1COC(=O)C2C(C)C(OC3OC(CO)C(O)C(O)C3O)CC12.
What is the InChIKey of 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is CUIDBUWFCFYEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3.
What are the key properties of 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 346.38 g/mol, XLogP of -1.36, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 14020067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).