[3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate

C18H26O7 — CID 163010858

IUPAC[3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate
SMILESCCC(=O)OC1C=C(CO)C(=O)C(OC(=O)C(C)=CCO)C1C(C)C
InChIInChI=1S/C18H26O7/c1-5-14(21)24-13-8-12(9-20)16(22)17(15(13)10(2)3)25-18(23)11(4)6-7-19/h6,8,10,13,15,17,19-20H,5,7,9H2,1-4H3
InChIKeyHJENJZRLGIJPNL-UHFFFAOYSA-N
MW354.40 g/mol
LogP0.93
Rot. Bonds7

About [3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate

[3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate (PubChem CID 163010858) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is [3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate
PubChem CID163010858
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name[3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate
SMILESCCC(=O)OC1C=C(CO)C(=O)C(OC(=O)C(C)=CCO)C1C(C)C
InChIInChI=1S/C18H26O7/c1-5-14(21)24-13-8-12(9-20)16(22)17(15(13)10(2)3)25-18(23)11(4)6-7-19/h6,8,10,13,15,17,19-20H,5,7,9H2,1-4H3
InChIKeyHJENJZRLGIJPNL-UHFFFAOYSA-N
XLogP0.93
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
(3aR,4S,7aR)-2,3,3a,4,7,7a-Hexahydro-6-(hydroxymethyl)-5-((1S)-4-hydroxy-1-methylbutyl)-3-methylene-2-oxo-4-benzofuranyl (2Z)-2-methyl-2-butenoate
CID 5281445
[(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 G
CID 11551473

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate?
The IUPAC name of [3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate (CID 163010858) is [3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate.
What is the SMILES notation for [3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate?
The canonical SMILES for [3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate is CCC(=O)OC1C=C(CO)C(=O)C(OC(=O)C(C)=CCO)C1C(C)C.
What is the InChIKey of [3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate?
The InChIKey is HJENJZRLGIJPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7/c1-5-14(21)24-13-8-12(9-20)16(22)17(15(13)10(2)3)25-18(23)11(4)6-7-19/h6,8,10,13,15,17,19-20H,5,7,9H2,1-4H3.
What are the key properties of [3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate?
[3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate has a molecular weight of 354.40 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate is sourced from PubChem (CID 163010858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).