dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate

C11H18O5 — CID 11356668

IUPACdimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C11H18O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7-9,12H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyGTPGBPWULKJHSY-YUMQZZPRSA-N
MW230.26 g/mol
LogP0.50
Rot. Bonds3

About dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate

dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate (PubChem CID 11356668) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate
PubChem CID11356668
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namedimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C11H18O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7-9,12H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyGTPGBPWULKJHSY-YUMQZZPRSA-N
XLogP0.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 121904
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(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-14-propyl-oxacyclotetradecane-2,10-dione
CID 10408709
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CID 12739780
Methyl 2-(3-hydroxycyclohexyl)acetate
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alpha-Carboxy-delta-nonalactone
CID 131751116
3-hydroxy-3-[(1R,2S)-2-methoxycyclohexyl]butanoic acid
CID 44294799
sodium 3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]butanoate
CID 44294899
(3R,4S,5S)-3,4,5-trihydroxy-2-methylheptane-1,1,7-tricarboxylic acid
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CID 10535485
Ent-8,8a-Dihydro-ramulosin
CID 10749984

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate (CID 11356668) is dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate is COC(=O)C(C(=O)OC)[C@H]1CCC[C@H](O)C1.
What is the InChIKey of dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate?
The InChIKey is GTPGBPWULKJHSY-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7-9,12H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate?
dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate has a molecular weight of 230.26 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,3S)-3-hydroxycyclohexyl]propanedioate is sourced from PubChem (CID 11356668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).