6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

C16H26O7 — CID 91704271

IUPAC6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
SMILESCC(C)C1CCC(COC2OC(CO)C(O)C(O)C2O)=CC1=O
InChIInChI=1S/C16H26O7/c1-8(2)10-4-3-9(5-11(10)18)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h5,8,10,12-17,19-21H,3-4,6-7H2,1-2H3
InChIKeyOSHXVXARPOUSIE-UHFFFAOYSA-N
MW330.38 g/mol
LogP-0.64
Rot. Bonds5

About 6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one

6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one (PubChem CID 91704271) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
PubChem CID91704271
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
SMILESCC(C)C1CCC(COC2OC(CO)C(O)C(O)C2O)=CC1=O
InChIInChI=1S/C16H26O7/c1-8(2)10-4-3-9(5-11(10)18)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h5,8,10,12-17,19-21H,3-4,6-7H2,1-2H3
InChIKeyOSHXVXARPOUSIE-UHFFFAOYSA-N
XLogP-0.64
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

(6R)-3-methyl-6-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-one
CID 162862824
(2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163033046
(2R)-3-hydroxy-2-[(1S)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid
CID 124905069
(2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid
CID 124905070
trans-(2S,5R)-5-methyl-2-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexan-1-one
CID 162889170
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-propan-2-ylcyclohexyl)methoxy]oxane-3,4,5-triol
CID 10426029
(1S,5S,6R)-4,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]bicyclo[3.1.1]hept-3-en-2-one
CID 163033841
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
The IUPAC name of 6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one (CID 91704271) is 6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
The canonical SMILES for 6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one is CC(C)C1CCC(COC2OC(CO)C(O)C(O)C2O)=CC1=O.
What is the InChIKey of 6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
The InChIKey is OSHXVXARPOUSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c1-8(2)10-4-3-9(5-11(10)18)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h5,8,10,12-17,19-21H,3-4,6-7H2,1-2H3.
What are the key properties of 6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one?
6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one has a molecular weight of 330.38 g/mol, XLogP of -0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 91704271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).