1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one

C10H14O5 — CID 71436412

IUPAC1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one
SMILESCC1=CC(=O)C2C(O)C(CO)OC(O)C12
InChIInChI=1S/C10H14O5/c1-4-2-5(12)8-7(4)10(14)15-6(3-11)9(8)13/h2,6-11,13-14H,3H2,1H3
InChIKeyVKXMPKPEYJXFJT-UHFFFAOYSA-N
MW214.22 g/mol
LogP-1.18
Rot. Bonds1

About 1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one

1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one (PubChem CID 71436412) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one.

Molecular Properties

Compound Name1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one
PubChem CID71436412
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one
SMILESCC1=CC(=O)C2C(O)C(CO)OC(O)C12
InChIInChI=1S/C10H14O5/c1-4-2-5(12)8-7(4)10(14)15-6(3-11)9(8)13/h2,6-11,13-14H,3H2,1H3
InChIKeyVKXMPKPEYJXFJT-UHFFFAOYSA-N
XLogP-1.18
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
(1S,4aS,7aS)-4-(methoxymethyl)-7-methyl-1-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-5-one
CID 162952580
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(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,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
formaldehyde;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 20591630

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one?
The IUPAC name of 1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one (CID 71436412) is 1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one.
What is the SMILES notation for 1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one?
The canonical SMILES for 1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one is CC1=CC(=O)C2C(O)C(CO)OC(O)C12.
What is the InChIKey of 1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one?
The InChIKey is VKXMPKPEYJXFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-2-5(12)8-7(4)10(14)15-6(3-11)9(8)13/h2,6-11,13-14H,3H2,1H3.
What are the key properties of 1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one?
1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one has a molecular weight of 214.22 g/mol, XLogP of -1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-3-(hydroxymethyl)-7-methyl-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one is sourced from PubChem (CID 71436412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).