methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate

C13H22O3 — CID 11287572

IUPACmethyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@@H]1C[C@@H](CC(=O)OC)[C@H](C)[C@@H](O)C1
InChIInChI=1S/C13H22O3/c1-8(2)10-5-11(7-13(15)16-4)9(3)12(14)6-10/h9-12,14H,1,5-7H2,2-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyQVJMQYFKPICOHU-USZNOCQGSA-N
MW226.32 g/mol
LogP2.15
Rot. Bonds3

About methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate

methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate (PubChem CID 11287572) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate
PubChem CID11287572
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@@H]1C[C@@H](CC(=O)OC)[C@H](C)[C@@H](O)C1
InChIInChI=1S/C13H22O3/c1-8(2)10-5-11(7-13(15)16-4)9(3)12(14)6-10/h9-12,14H,1,5-7H2,2-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyQVJMQYFKPICOHU-USZNOCQGSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate with MolForge

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Related Compounds

2-(4-Hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 22297892
methyl (1S,2R,4aS,8aR)-2-[(2R)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 132569
Phellinene acid A
CID 139584854
Phellinulin N
CID 146684165
cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate
CID 10512730
ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate
CID 10878870
methyl (1S,2R,3R,4R,5R)-2-ethenyl-3,4-dihydroxy-5-methylcyclohexane-1-carboxylate
CID 139191186
2-[(2R,4R,4aR,8aR)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 638208
(2R)-2-[(1R,4R,4aS,8S,8aS)-8-hydroperoxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalen-1-yl]propanoic acid
CID 10989275
methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate
CID 11183729
2-[(2S,4S,4aS,8aS)-4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 51693495
Methyl 4-hydroxy-3-prop-2-enylcyclohexane-1-carboxylate
CID 13616905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate (CID 11287572) is methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate is C=C(C)[C@@H]1C[C@@H](CC(=O)OC)[C@H](C)[C@@H](O)C1.
What is the InChIKey of methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate?
The InChIKey is QVJMQYFKPICOHU-USZNOCQGSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(2)10-5-11(7-13(15)16-4)9(3)12(14)6-10/h9-12,14H,1,5-7H2,2-4H3/t9-,10+,11-,12-/m0/s1.
What are the key properties of methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate?
methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate has a molecular weight of 226.32 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate is sourced from PubChem (CID 11287572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).