methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate

C13H22O3 — CID 10263110

IUPACmethyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2CCC[C@@H](O)[C@@]2(C)C1
InChIInChI=1S/C13H22O3/c1-13-8-9(12(15)16-2)6-7-10(13)4-3-5-11(13)14/h9-11,14H,3-8H2,1-2H3/t9-,10+,11+,13-/m0/s1
InChIKeyQCWMXAHMOLOEOB-WGBDABJCSA-N
MW226.32 g/mol
LogP2.13
Rot. Bonds1

About methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate

methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate (PubChem CID 10263110) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate
PubChem CID10263110
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2CCC[C@@H](O)[C@@]2(C)C1
InChIInChI=1S/C13H22O3/c1-13-8-9(12(15)16-2)6-7-10(13)4-3-5-11(13)14/h9-11,14H,3-8H2,1-2H3/t9-,10+,11+,13-/m0/s1
InChIKeyQCWMXAHMOLOEOB-WGBDABJCSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate with MolForge

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Related Compounds

1-methylbicyclo[4.1.0]heptan-2-ol
CID 130123042
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl cyclobutanecarboxylate;hydrate
CID 175300594
methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate
CID 90810756
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 118606151
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
methyl 3-hydroxycyclohexane-1-carboxylate;hydrate
CID 172848258
methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate
CID 91588725

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate (CID 10263110) is methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate is COC(=O)[C@H]1CC[C@H]2CCC[C@@H](O)[C@@]2(C)C1.
What is the InChIKey of methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate?
The InChIKey is QCWMXAHMOLOEOB-WGBDABJCSA-N. The full InChI is InChI=1S/C13H22O3/c1-13-8-9(12(15)16-2)6-7-10(13)4-3-5-11(13)14/h9-11,14H,3-8H2,1-2H3/t9-,10+,11+,13-/m0/s1.
What are the key properties of methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate?
methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,8R,8aS)-8-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 10263110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).