(5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione

C9H12O6 — CID 56623577

IUPAC(5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione
SMILESCC1(C)C(O)[C@]1(O)[C@H]1OC(=O)C(=O)C1O
InChIInChI=1S/C9H12O6/c1-8(2)7(13)9(8,14)5-3(10)4(11)6(12)15-5/h3,5,7,10,13-14H,1-2H3/t3?,5-,7?,9+/m0/s1
InChIKeyQMQQVOSBTHRPCC-WEECQDETSA-N
MW216.19 g/mol
LogP-2.03
Rot. Bonds1

About (5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione

(5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione (PubChem CID 56623577) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is (5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione.

Molecular Properties

Compound Name(5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione
PubChem CID56623577
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name(5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione
SMILESCC1(C)C(O)[C@]1(O)[C@H]1OC(=O)C(=O)C1O
InChIInChI=1S/C9H12O6/c1-8(2)7(13)9(8,14)5-3(10)4(11)6(12)15-5/h3,5,7,10,13-14H,1-2H3/t3?,5-,7?,9+/m0/s1
InChIKeyQMQQVOSBTHRPCC-WEECQDETSA-N
XLogP-2.03
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-2.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Xylariolide B
CID 46832766
(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-(7,8,8-trihexylhexadecan-7-yloxy)oxolane-2,3-dione
CID 54102374
cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate
CID 54062775
cis-(1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylic acid
CID 68128340
[2-[(2S,5R)-5-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2-methyloxolan-2-yl]-2-oxoethyl] acetate
CID 10828186
[2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxoethyl] acetate
CID 12014900
(2R)-2-(3-hydroxypropoxy)-3,3-dimethyl-2-[(2R,3R)-2,3,4-trihydroxy-5-methylhexanoyl]cyclopropan-1-one
CID 123979358
dimethyl (2R,3R,4R,5R)-2-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2,3-dicarboxylate
CID 135020848
(2S,3R,4R,5S)-5-(carboxymethyl)-4-hydroxy-2,3,5-trimethyloxolane-2-carboxylic acid
CID 10585644
Xfnhimpgvvxaiy-melddidpsa-
CID 44631436
(1R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 18596293
(1S,4S,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 18596294

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione?
The IUPAC name of (5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione (CID 56623577) is (5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione.
What is the SMILES notation for (5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione?
The canonical SMILES for (5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione is CC1(C)C(O)[C@]1(O)[C@H]1OC(=O)C(=O)C1O.
What is the InChIKey of (5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione?
The InChIKey is QMQQVOSBTHRPCC-WEECQDETSA-N. The full InChI is InChI=1S/C9H12O6/c1-8(2)7(13)9(8,14)5-3(10)4(11)6(12)15-5/h3,5,7,10,13-14H,1-2H3/t3?,5-,7?,9+/m0/s1.
What are the key properties of (5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione?
(5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione has a molecular weight of 216.19 g/mol, XLogP of -2.03, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione is sourced from PubChem (CID 56623577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).