[(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate

C20H24O7 — CID 131751292

IUPAC[(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)OC2/C=C(/CO)C(=O)/C=C\C(C)(O)CC(OC(=O)/C(C)=C/C)C12
InChIInChI=1S/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3/b7-6-,11-5+,13-8-
InChIKeyNEJKUCWBWUMARI-IOZUUXKMSA-N
MW376.41 g/mol
LogP1.16
Rot. Bonds3

About [(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate

[(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate (PubChem CID 131751292) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID131751292
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name[(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)OC2/C=C(/CO)C(=O)/C=C\C(C)(O)CC(OC(=O)/C(C)=C/C)C12
InChIInChI=1S/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3/b7-6-,11-5+,13-8-
InChIKeyNEJKUCWBWUMARI-IOZUUXKMSA-N
XLogP1.16
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

2-Butenoic acid, 2-methyl-, (3aR,4R,6R,10Z,11aR)-2,3,3a,4,5,6,7,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (2Z)-
CID 5281430
Parthenin
CID 442288
Neurolenin B
CID 49799795
Cnicin
CID 5281435
Eupatoriopicrin
CID 5281461
2-Propenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester
CID 5281484
Scandenolide
CID 44398226
[(1S,2S,4R,7E,10S,11R)-8-(hydroxymethyl)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 156017709
Goyazensolide
CID 5358393
Secotanapartholide B
CID 10265551
Lactucin
CID 442266
[(1S,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163099939

Frequently Asked Questions

What is the IUPAC name of [(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate (CID 131751292) is [(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate is C=C1C(=O)OC2/C=C(/CO)C(=O)/C=C\C(C)(O)CC(OC(=O)/C(C)=C/C)C12.
What is the InChIKey of [(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate?
The InChIKey is NEJKUCWBWUMARI-IOZUUXKMSA-N. The full InChI is InChI=1S/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3/b7-6-,11-5+,13-8-.
What are the key properties of [(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate?
[(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 131751292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).