dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate

C10H16O6 — CID 11984039

IUPACdimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate
SMILESCOC(=O)[C@H]1CO[C@@H](C(=O)OC)CC[C@@H]1O
InChIInChI=1S/C10H16O6/c1-14-9(12)6-5-16-8(10(13)15-2)4-3-7(6)11/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyKMBCCQCPSQGWFS-BIIVOSGPSA-N
MW232.23 g/mol
LogP-0.51
Rot. Bonds2

About dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate

dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate (PubChem CID 11984039) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate
PubChem CID11984039
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namedimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate
SMILESCOC(=O)[C@H]1CO[C@@H](C(=O)OC)CC[C@@H]1O
InChIInChI=1S/C10H16O6/c1-14-9(12)6-5-16-8(10(13)15-2)4-3-7(6)11/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyKMBCCQCPSQGWFS-BIIVOSGPSA-N
XLogP-0.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2S,3R)-3-acetyloxy-2-methyl-6-oxooxepan-2-yl]-2-methylpentanoic acid
CID 44379229
dimethyl (2R,6S)-5-hydroxyoxepane-2,6-dicarboxylate
CID 101417171
methyl (2S)-2-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-2-methoxyacetate
CID 134940377
(1R,3S,4R,5S)-4,5-dihydroxy-5-methoxycarbonyl-3-methylcycloheptane-1-carboxylic acid
CID 139039495
6-(1-Carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131836236
Qlpfuzpdfgycil-jbdrjprfsa-
CID 10493564
(2S,3R,4R,5S)-5-(carboxymethyl)-4-hydroxy-2,3,5-trimethyloxolane-2-carboxylic acid
CID 10585644
Zaougwvnaawidp-lkedhpflsa-
CID 10829335
CID 16733776
CID 16733776
3,4,5-Trihydroxy-6-propan-2-yloxane-2-carboxylic acid
CID 20752741
ethyl (3R,5S)-3,5-dihydroxy-6-methylheptanoate
CID 21603006
Propyl 3,5-dihydroxy-6-methylheptanoate
CID 23534108

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate?
The IUPAC name of dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate (CID 11984039) is dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate?
The canonical SMILES for dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate is COC(=O)[C@H]1CO[C@@H](C(=O)OC)CC[C@@H]1O.
What is the InChIKey of dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate?
The InChIKey is KMBCCQCPSQGWFS-BIIVOSGPSA-N. The full InChI is InChI=1S/C10H16O6/c1-14-9(12)6-5-16-8(10(13)15-2)4-3-7(6)11/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate?
dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate has a molecular weight of 232.23 g/mol, XLogP of -0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5S,6S)-5-hydroxyoxepane-2,6-dicarboxylate is sourced from PubChem (CID 11984039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).