methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate

C12H18O4 — CID 11183729

IUPACmethyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate
SMILESC=C1[C@H](CC(=O)OC)C[C@@H](C(C)=O)C[C@@H]1O
InChIInChI=1S/C12H18O4/c1-7-9(6-12(15)16-3)4-10(8(2)13)5-11(7)14/h9-11,14H,1,4-6H2,2-3H3/t9-,10+,11-/m0/s1
InChIKeyIYYCPNJXHITELC-AXFHLTTASA-N
MW226.27 g/mol
LogP1.08
Rot. Bonds3

About methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate

methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate (PubChem CID 11183729) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate
PubChem CID11183729
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate
SMILESC=C1[C@H](CC(=O)OC)C[C@@H](C(C)=O)C[C@@H]1O
InChIInChI=1S/C12H18O4/c1-7-9(6-12(15)16-3)4-10(8(2)13)5-11(7)14/h9-11,14H,1,4-6H2,2-3H3/t9-,10+,11-/m0/s1
InChIKeyIYYCPNJXHITELC-AXFHLTTASA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate with MolForge

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Related Compounds

cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate
CID 10512730
methyl 2-[(1S,3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexyl]acetate
CID 11241964
methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate
CID 11287572
2-[(1R,3S,4R)-3-hydroxy-4-[(4S)-4-hydroxypentyl]-4-methylcyclohexyl]prop-2-enoic acid
CID 163067605
5-Cyclohexyl-5-ethoxy-2-methylidenepentanoic acid
CID 19347702
methyl 4-[(1R,3S)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoate
CID 57095649
methyl 4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoate
CID 57178556
methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate
CID 139555354
2-(3,5-Dihydroxy-4-methylcyclohexyl)buta-2,3-dienoic acid
CID 176535165
trans-methyl (1S,3S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-methylidenecyclohexane-1-carboxylate
CID 10489437
methyl 4-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate
CID 10592257
methyl 4-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]butanoate
CID 10616139

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate (CID 11183729) is methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate is C=C1[C@H](CC(=O)OC)C[C@@H](C(C)=O)C[C@@H]1O.
What is the InChIKey of methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate?
The InChIKey is IYYCPNJXHITELC-AXFHLTTASA-N. The full InChI is InChI=1S/C12H18O4/c1-7-9(6-12(15)16-3)4-10(8(2)13)5-11(7)14/h9-11,14H,1,4-6H2,2-3H3/t9-,10+,11-/m0/s1.
What are the key properties of methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate?
methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate has a molecular weight of 226.27 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate is sourced from PubChem (CID 11183729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).