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

C11H18O3 — CID 124857523

IUPACmethyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@H](O)C[C@H]2C1
InChIInChI=1S/C11H18O3/c1-14-11(13)9-4-7-2-3-10(12)6-8(7)5-9/h7-10,12H,2-6H2,1H3/t7-,8+,9+,10-/m0/s1
InChIKeyDWZSPIASKQQEPV-JLIMGVALSA-N
MW198.26 g/mol
LogP1.35
Rot. Bonds1

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

methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate (PubChem CID 124857523) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
PubChem CID124857523
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@H](O)C[C@H]2C1
InChIInChI=1S/C11H18O3/c1-14-11(13)9-4-7-2-3-10(12)6-8(7)5-9/h7-10,12H,2-6H2,1H3/t7-,8+,9+,10-/m0/s1
InChIKeyDWZSPIASKQQEPV-JLIMGVALSA-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 (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate with MolForge

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Related Compounds

methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 166848927
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl 3-hydroxycyclohexane-1-carboxylate;hydrate
CID 172848258
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
2-(methylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ol
CID 58483981
methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171936315
3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
CID 67108290
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The IUPAC name of methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate (CID 124857523) is methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CC[C@H](O)C[C@H]2C1.
What is the InChIKey of methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The InChIKey is DWZSPIASKQQEPV-JLIMGVALSA-N. The full InChI is InChI=1S/C11H18O3/c1-14-11(13)9-4-7-2-3-10(12)6-8(7)5-9/h7-10,12H,2-6H2,1H3/t7-,8+,9+,10-/m0/s1.
What are the key properties of methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-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 (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 124857523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).