methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate

C12H18O3 — CID 139095686

IUPACmethyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](O)[C@H](C)C=C2CCC[C@@H]21
InChIInChI=1S/C12H18O3/c1-7-6-8-4-3-5-9(8)10(11(7)13)12(14)15-2/h6-7,9-11,13H,3-5H2,1-2H3/t7-,9+,10-,11-/m1/s1
InChIKeyJIYIKYNCBORIHJ-APHKKCJPSA-N
MW210.27 g/mol
LogP1.51
Rot. Bonds1

About methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate

methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate (PubChem CID 139095686) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
PubChem CID139095686
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](O)[C@H](C)C=C2CCC[C@@H]21
InChIInChI=1S/C12H18O3/c1-7-6-8-4-3-5-9(8)10(11(7)13)12(14)15-2/h6-7,9-11,13H,3-5H2,1-2H3/t7-,9+,10-,11-/m1/s1
InChIKeyJIYIKYNCBORIHJ-APHKKCJPSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide
CID 10846778
(3S,3aR,7S,8aR)-3,3a,4,7,8,8a-Hexahydro-6-(2-hydroxyethyl)-3,7-dimethyl-2H-cyclohepta(b)furan-2-one
CID 16070592
(1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
CID 163188368
(8alpha,10beta,11beta)-3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide
CID 73232471
ethyl (1R,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 24808685
ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate
CID 71682849
methyl (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate
CID 134836523
methyl (2S,3R)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate
CID 134887112
methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate
CID 134887141
methyl (2S,3R)-3-hydroxy-2-[(E)-prop-1-enyl]tridec-12-enoate
CID 134887379
methyl (2S,3S)-3-hydroxy-2-[(E)-prop-1-enyl]tridec-12-enoate
CID 134887404
ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 134940812

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate (CID 139095686) is methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate is COC(=O)[C@H]1[C@H](O)[C@H](C)C=C2CCC[C@@H]21.
What is the InChIKey of methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
The InChIKey is JIYIKYNCBORIHJ-APHKKCJPSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-6-8-4-3-5-9(8)10(11(7)13)12(14)15-2/h6-7,9-11,13H,3-5H2,1-2H3/t7-,9+,10-,11-/m1/s1.
What are the key properties of methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate?
methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,5R,6R)-5-hydroxy-6-methyl-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 139095686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).