dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate

C14H20O7 — CID 11197342

IUPACdimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C[C@]1(C)CC[C@H](O)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C14H20O7/c1-14(7-9(16)19-2)6-5-8(15)10(12(17)20-3)11(14)13(18)21-4/h8,15H,5-7H2,1-4H3/t8-,14-/m0/s1
InChIKeyUSELRQSZVKKWNC-RTHLEPHNSA-N
MW300.31 g/mol
LogP0.35
Rot. Bonds4

About dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate

dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate (PubChem CID 11197342) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate
PubChem CID11197342
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Namedimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C[C@]1(C)CC[C@H](O)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C14H20O7/c1-14(7-9(16)19-2)6-5-8(15)10(12(17)20-3)11(14)13(18)21-4/h8,15H,5-7H2,1-4H3/t8-,14-/m0/s1
InChIKeyUSELRQSZVKKWNC-RTHLEPHNSA-N
XLogP0.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,6-Dihydroxy-3,7-di(methoxycarbonyl)bicyclo[3.3.1]nona-2,6-diene-1,5-dicarboxylic acid
CID 54684636
Crocusatin H
CID 637013
methyl (4R,5R)-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentene-1-carboxylate
CID 155549652
Rehmapicrogenin
CID 15693863
(3S)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
CID 132009975
Methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
CID 134152353
5-Hydroxy-deoxyscytalidin
CID 169491850
Tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
CID 54682539
methyl (3S)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 132010028
Methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 10965493
Ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 14370540
Ethyl 8-hydroxy-7-methylspiro[4.5]dec-6-ene-6-carboxylate
CID 68725948

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate?
The IUPAC name of dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate (CID 11197342) is dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate is COC(=O)C[C@]1(C)CC[C@H](O)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate?
The InChIKey is USELRQSZVKKWNC-RTHLEPHNSA-N. The full InChI is InChI=1S/C14H20O7/c1-14(7-9(16)19-2)6-5-8(15)10(12(17)20-3)11(14)13(18)21-4/h8,15H,5-7H2,1-4H3/t8-,14-/m0/s1.
What are the key properties of dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate?
dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate has a molecular weight of 300.31 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,6S)-6-hydroxy-3-(2-methoxy-2-oxoethyl)-3-methylcyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 11197342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).