methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

C11H18O3 — CID 131002833

IUPACmethyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CCC[C@@H]2C[C@@H]1O
InChIInChI=1S/C11H18O3/c1-14-11(13)9-5-7-3-2-4-8(7)6-10(9)12/h7-10,12H,2-6H2,1H3/t7-,8-,9+,10+/m1/s1
InChIKeyNFKZKKWYIPOEFC-IMSYWVGJSA-N
MW198.26 g/mol
LogP1.35
Rot. Bonds1

About methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (PubChem CID 131002833) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
PubChem CID131002833
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CCC[C@@H]2C[C@@H]1O
InChIInChI=1S/C11H18O3/c1-14-11(13)9-5-7-3-2-4-8(7)6-10(9)12/h7-10,12H,2-6H2,1H3/t7-,8-,9+,10+/m1/s1
InChIKeyNFKZKKWYIPOEFC-IMSYWVGJSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
methyl 2-hydroxy-4-methylcyclohexane-1-carboxylate
CID 77262266
methyl 4-methylbicyclo[3.3.2]decane-2-carboxylate
CID 143331432
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate
CID 130126120
dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate
CID 25172138
(3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
CID 130891181
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (CID 131002833) is methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is COC(=O)[C@H]1C[C@H]2CCC[C@@H]2C[C@@H]1O.
What is the InChIKey of methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The InChIKey is NFKZKKWYIPOEFC-IMSYWVGJSA-N. The full InChI is InChI=1S/C11H18O3/c1-14-11(13)9-5-7-3-2-4-8(7)6-10(9)12/h7-10,12H,2-6H2,1H3/t7-,8-,9+,10+/m1/s1.
What are the key properties of methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 131002833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).