[(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

C22H28O7 — CID 162973840

IUPAC[(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C22H28O7/c1-7-13(3)20(25)28-17-11-22(6,29-15(5)23)18(24)9-8-12(2)10-16-19(17)14(4)21(26)27-16/h7-9,12,16-17,19H,4,10-11H2,1-3,5-6H3/b9-8-,13-7-/t12-,16+,17+,19-,22-/m0/s1
InChIKeyJEDDPNVGDBMWKG-FOKLCQHXSA-N
MW404.46 g/mol
LogP2.84
Rot. Bonds3

About [(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

[(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162973840) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID162973840
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C22H28O7/c1-7-13(3)20(25)28-17-11-22(6,29-15(5)23)18(24)9-8-12(2)10-16-19(17)14(4)21(26)27-16/h7-9,12,16-17,19H,4,10-11H2,1-3,5-6H3/b9-8-,13-7-/t12-,16+,17+,19-,22-/m0/s1
InChIKeyJEDDPNVGDBMWKG-FOKLCQHXSA-N
XLogP2.84
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3aR,4S,5R,6R,8Z,10S,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 162958033
[(2R,4R,8S,9R,11S)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162971539
[(1R,2S,4S,6S,8R,9R,11S)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 163052641
[(1S,4R,6R,9S,11R)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 177427143
[2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylbut-2-enoate
CID 162847249
[(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 171318746
[(4R,8S,9R,11S)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (E)-2-methylbut-2-enoate
CID 95790384
(6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-9-propan-2-yloxy-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 162968306
(8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 162860501
[(3aS,4R,6S,9E,11aR)-10-(acetyloxymethyl)-6-hydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162997204
[(1R,3R,7R,8S,10R,11R)-11-hydroxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl] (Z)-2-methylbut-2-enoate
CID 162973320
(11-hydroxy-10,13-dimethyl-6-methylidene-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradec-12-en-8-yl) 2-methylbut-2-enoate
CID 162973319

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate (CID 162973840) is [(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12.
What is the InChIKey of [(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is JEDDPNVGDBMWKG-FOKLCQHXSA-N. The full InChI is InChI=1S/C22H28O7/c1-7-13(3)20(25)28-17-11-22(6,29-15(5)23)18(24)9-8-12(2)10-16-19(17)14(4)21(26)27-16/h7-9,12,16-17,19H,4,10-11H2,1-3,5-6H3/b9-8-,13-7-/t12-,16+,17+,19-,22-/m0/s1.
What are the key properties of [(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
[(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 404.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162973840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).