[(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate

C33H40O10 — CID 11585183

IUPAC[(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate
SMILESC=C1[C@@H]2[C@H](OC(C)=O)OC=C([C@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)[C@H]2CC/C(C)=C/[C@@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C33H40O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3/b19-16+/t25-,27-,28-,29+,30+,31+,33+/m1/s1
InChIKeyBQOJFPTWLOFINV-MHGZBKNESA-N
MW596.67 g/mol
LogP4.73
Rot. Bonds8

About [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate

[(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate (PubChem CID 11585183) has the molecular formula C33H40O10 and a molecular weight of 596.67 g/mol. Its IUPAC name is [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate.

Molecular Properties

Compound Name[(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate
PubChem CID11585183
Molecular FormulaC33H40O10
Molecular Weight596.67 g/mol
Exact Mass596.26
IUPAC Name[(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate
SMILESC=C1[C@@H]2[C@H](OC(C)=O)OC=C([C@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)[C@H]2CC/C(C)=C/[C@@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C33H40O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3/b19-16+/t25-,27-,28-,29+,30+,31+,33+/m1/s1
InChIKeyBQOJFPTWLOFINV-MHGZBKNESA-N
XLogP4.73
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.67
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate?
The IUPAC name of [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate (CID 11585183) is [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate.
What is the SMILES notation for [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate?
The canonical SMILES for [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate is C=C1[C@@H]2[C@H](OC(C)=O)OC=C([C@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)[C@H]2CC/C(C)=C/[C@@H](OC(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate?
The InChIKey is BQOJFPTWLOFINV-MHGZBKNESA-N. The full InChI is InChI=1S/C33H40O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3/b19-16+/t25-,27-,28-,29+,30+,31+,33+/m1/s1.
What are the key properties of [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate?
[(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate has a molecular weight of 596.67 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7E,9R,10S,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate is sourced from PubChem (CID 11585183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).