[(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

C21H30O7 — CID 57386241

IUPAC[(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@H](OC)CC(=O)[C@](C)(O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C21H30O7/c1-7-11(2)19(23)28-16-10-21(5,25)17(22)9-14(26-6)12(3)8-15-18(16)13(4)20(24)27-15/h7,12,14-16,18,25H,4,8-10H2,1-3,5-6H3/b11-7-/t12-,14-,15-,16+,18+,21-/m1/s1
InChIKeySRKXZENOIPHTOL-SGQSMADDSA-N
MW394.46 g/mol
LogP2.12
Rot. Bonds3

About [(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

[(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 57386241) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID57386241
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@H](OC)CC(=O)[C@](C)(O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C21H30O7/c1-7-11(2)19(23)28-16-10-21(5,25)17(22)9-14(26-6)12(3)8-15-18(16)13(4)20(24)27-15/h7,12,14-16,18,25H,4,8-10H2,1-3,5-6H3/b11-7-/t12-,14-,15-,16+,18+,21-/m1/s1
InChIKeySRKXZENOIPHTOL-SGQSMADDSA-N
XLogP2.12
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate (CID 57386241) is [(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H](OC)CC(=O)[C@](C)(O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12.
What is the InChIKey of [(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is SRKXZENOIPHTOL-SGQSMADDSA-N. The full InChI is InChI=1S/C21H30O7/c1-7-11(2)19(23)28-16-10-21(5,25)17(22)9-14(26-6)12(3)8-15-18(16)13(4)20(24)27-15/h7,12,14-16,18,25H,4,8-10H2,1-3,5-6H3/b11-7-/t12-,14-,15-,16+,18+,21-/m1/s1.
What are the key properties of [(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
[(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 394.46 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,9R,10R,11aR)-6-hydroxy-9-methoxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 57386241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).