[(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

C20H28O7 — CID 15699875

IUPAC[(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
SMILESC/C=C(/C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)/C(C)=C/CO)[C@H]1C(C)C
InChIInChI=1S/C20H28O7/c1-6-12(4)19(24)26-15-9-14(10-22)17(23)18(16(15)11(2)3)27-20(25)13(5)7-8-21/h6-7,9,11,15-16,18,21-22H,8,10H2,1-5H3/b12-6-,13-7+/t15-,16-,18+/m0/s1
InChIKeyCARMWCSYOJNGRD-FFPTXMBDSA-N
MW380.44 g/mol
LogP1.49
Rot. Bonds7

About [(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

[(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 (PubChem CID 15699875) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID15699875
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[(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
SMILESC/C=C(/C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)/C(C)=C/CO)[C@H]1C(C)C
InChIInChI=1S/C20H28O7/c1-6-12(4)19(24)26-15-9-14(10-22)17(23)18(16(15)11(2)3)27-20(25)13(5)7-8-21/h6-7,9,11,15-16,18,21-22H,8,10H2,1-5H3/b12-6-,13-7+/t15-,16-,18+/m0/s1
InChIKeyCARMWCSYOJNGRD-FFPTXMBDSA-N
XLogP1.49
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[3-(hydroxymethyl)-2-oxo-5-propanoyloxy-6-propan-2-ylcyclohex-3-en-1-yl] 4-hydroxy-2-methylbut-2-enoate
CID 163010858
4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
CID 71283058
[(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate
CID 14589110
(4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 51537164
[2-methyl-6-(2,5,6-triacetyloxy-4-methylcyclohex-3-en-1-yl)hept-2-en-4-yl] 2-methylbut-2-enoate
CID 162930434
[9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate
CID 72825229
[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 19793633
2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
CID 22661153
[(3R,4S)-4-[(2S)-butan-2-yl]-3-hydroxy-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
CID 162912111
[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (Z)-2-methylbut-2-enoate
CID 131751596
(3R,4R,5S)-5-acetyloxy-4-[(E)-2-methylbut-2-enoyl]oxy-3-(6-methylheptanoyloxy)cyclohexene-1-carboxylic acid
CID 162954527
1,6-dihydroxyhexa-2,4-dien-3-yl 2-methylbut-2-enoate
CID 57251388

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(/C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)/C(C)=C/CO)[C@H]1C(C)C.
What is the InChIKey of [(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?
The InChIKey is CARMWCSYOJNGRD-FFPTXMBDSA-N. The full InChI is InChI=1S/C20H28O7/c1-6-12(4)19(24)26-15-9-14(10-22)17(23)18(16(15)11(2)3)27-20(25)13(5)7-8-21/h6-7,9,11,15-16,18,21-22H,8,10H2,1-5H3/b12-6-,13-7+/t15-,16-,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 380.44 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 15699875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).