[(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate

C20H26O7 — CID 38357247

IUPAC[(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2C/C(C)=C\C(=O)C[C@H](C)[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H](O)[C@@H]12
InChIInChI=1S/C20H26O7/c1-9-6-13(21)8-10(2)17(26-19(24)20(5)12(4)27-20)16(22)15-11(3)18(23)25-14(15)7-9/h6,10,12,14-17,22H,3,7-8H2,1-2,4-5H3/b9-6-/t10-,12-,14+,15-,16+,17+,20+/m0/s1
InChIKeyLMCSPYCFRTWDOG-ORIDWQSLSA-N
MW378.42 g/mol
LogP1.48
Rot. Bonds2

About [(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate

[(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 38357247) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
PubChem CID38357247
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2C/C(C)=C\C(=O)C[C@H](C)[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H](O)[C@@H]12
InChIInChI=1S/C20H26O7/c1-9-6-13(21)8-10(2)17(26-19(24)20(5)12(4)27-20)16(22)15-11(3)18(23)25-14(15)7-9/h6,10,12,14-17,22H,3,7-8H2,1-2,4-5H3/b9-6-/t10-,12-,14+,15-,16+,17+,20+/m0/s1
InChIKeyLMCSPYCFRTWDOG-ORIDWQSLSA-N
XLogP1.48
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(3aS,4S,5R,6S,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 162872278
[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 6440451
[(3aS,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162987704
[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162985925
[(6Z,10Z)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2,3-dimethyloxirane-2-carboxylate
CID 90473180
[(3aR,4R,6E,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163049185
[(1R,2R,4S,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163074241
[(3aS,4S,5S,5aR,6S,7S,9aS,9bS)-6,7-dihydroxy-5a,9-dimethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162976898
[(1R,2R,4S,6R,8S,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162994933
[(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 163188541
[(3aR,4R,5R,9aR,9bS)-4-acetyloxy-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163014678
[(3aS,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 5281451

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate (CID 38357247) is [(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate is C=C1C(=O)O[C@@H]2C/C(C)=C\C(=O)C[C@H](C)[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H](O)[C@@H]12.
What is the InChIKey of [(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is LMCSPYCFRTWDOG-ORIDWQSLSA-N. The full InChI is InChI=1S/C20H26O7/c1-9-6-13(21)8-10(2)17(26-19(24)20(5)12(4)27-20)16(22)15-11(3)18(23)25-14(15)7-9/h6,10,12,14-17,22H,3,7-8H2,1-2,4-5H3/b9-6-/t10-,12-,14+,15-,16+,17+,20+/m0/s1.
What are the key properties of [(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
[(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6S,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 38357247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).