[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate

C12H18O5 — CID 71476324

IUPAC[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(CO)C(=O)[C@H](O)[C@H]1C(C)C
InChIInChI=1S/C12H18O5/c1-6(2)10-9(17-7(3)14)4-8(5-13)11(15)12(10)16/h4,6,9-10,12-13,16H,5H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyQEKUAMYPTPQAPS-JBLDHEPKSA-N
MW242.27 g/mol
LogP0.05
Rot. Bonds3

About [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate

[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate (PubChem CID 71476324) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate
PubChem CID71476324
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(CO)C(=O)[C@H](O)[C@H]1C(C)C
InChIInChI=1S/C12H18O5/c1-6(2)10-9(17-7(3)14)4-8(5-13)11(15)12(10)16/h4,6,9-10,12-13,16H,5H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyQEKUAMYPTPQAPS-JBLDHEPKSA-N
XLogP0.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

NCGC00180769-03_C17H24O6_2-Butenoic acid, 2-methyl-, (1S,5R,6S)-5-(acetyloxy)-3-(hydroxymethyl)-6-(1-methylethyl)-4-oxo-2-cyclohexen-1-yl ester, (2E)-
CID 13818684
[(3aR,4S,9S,10Z,11aS)-9-hydroxy-10-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137640128
[(1R,5S,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145965341
[(1S,5R,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (2S,3R)-3-chloro-2-hydroxy-2-methylbutanoate
CID 145974523
[(1R,5S,6S)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 15699875
[5-Hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
CID 45359639
[(3aS,4R,6E,9S,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 44582753
[(1S,5R,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 145970294
[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145975417
[(1R,5S,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 145978329
Sarcophytonolide F
CID 11652644
Sarcophytonolide G
CID 11551473

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate (CID 71476324) is [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C(CO)C(=O)[C@H](O)[C@H]1C(C)C.
What is the InChIKey of [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
The InChIKey is QEKUAMYPTPQAPS-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H18O5/c1-6(2)10-9(17-7(3)14)4-8(5-13)11(15)12(10)16/h4,6,9-10,12-13,16H,5H2,1-3H3/t9-,10-,12+/m0/s1.
What are the key properties of [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
[(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate has a molecular weight of 242.27 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 71476324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).