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

C40H44O11 — CID 162819062

IUPAC[(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-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]1OC(=O)c1ccccc1
InChIInChI=1S/C40H44O11/c1-23(2)20-33(47-26(5)41)37(48-27(6)42)32-22-46-40(49-28(7)43)35-25(4)36(51-39(45)30-16-12-9-13-17-30)34(21-24(3)18-19-31(32)35)50-38(44)29-14-10-8-11-15-29/h8-17,20-22,31,33-37,40H,4,18-19H2,1-3,5-7H3/b24-21-/t31-,33-,34-,35+,36+,37+,40+/m1/s1
InChIKeyFHFJNWLHWGMQCN-SMNMJTSISA-N
MW700.78 g/mol
LogP6.60
Rot. Bonds10

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

[(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate (PubChem CID 162819062) has the molecular formula C40H44O11 and a molecular weight of 700.78 g/mol. Its IUPAC name is [(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate.

Molecular Properties

Compound Name[(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate
PubChem CID162819062
Molecular FormulaC40H44O11
Molecular Weight700.78 g/mol
Exact Mass700.29
IUPAC Name[(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-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]1OC(=O)c1ccccc1
InChIInChI=1S/C40H44O11/c1-23(2)20-33(47-26(5)41)37(48-27(6)42)32-22-46-40(49-28(7)43)35-25(4)36(51-39(45)30-16-12-9-13-17-30)34(21-24(3)18-19-31(32)35)50-38(44)29-14-10-8-11-15-29/h8-17,20-22,31,33-37,40H,4,18-19H2,1-3,5-7H3/b24-21-/t31-,33-,34-,35+,36+,37+,40+/m1/s1
InChIKeyFHFJNWLHWGMQCN-SMNMJTSISA-N
XLogP6.60
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.78
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

[(1R,4aS,9R,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
CID 171319429
[4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate
CID 74051778
[(1R,4aS,8S,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8,9-dihydroxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
CID 44605892
[1-acetyloxy-4-(1,2-diacetyloxy-4-methylpent-3-enyl)-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-7-yl]methyl acetate
CID 74051779
[(E)-5-[(1R,4aS,7E,10R,11aR)-1-acetyloxy-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-acetyloxy-2-methylpent-2-enyl] acetate
CID 22832328
[(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate
CID 23258787
[(3aS,6E,8R,9S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 162891451
[(1S,4S,6S,10R,11S)-14-(1-acetyloxy-4-methylpent-3-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
CID 10070657
[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 10893046
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate
CID 71399062
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate?
The IUPAC name of [(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate (CID 162819062) is [(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-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,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate?
The canonical SMILES for [(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-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]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate?
The InChIKey is FHFJNWLHWGMQCN-SMNMJTSISA-N. The full InChI is InChI=1S/C40H44O11/c1-23(2)20-33(47-26(5)41)37(48-27(6)42)32-22-46-40(49-28(7)43)35-25(4)36(51-39(45)30-16-12-9-13-17-30)34(21-24(3)18-19-31(32)35)50-38(44)29-14-10-8-11-15-29/h8-17,20-22,31,33-37,40H,4,18-19H2,1-3,5-7H3/b24-21-/t31-,33-,34-,35+,36+,37+,40+/m1/s1.
What are the key properties of [(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate?
[(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate has a molecular weight of 700.78 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7Z,9R,10S,11aR)-1-acetyloxy-10-benzoyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] benzoate is sourced from PubChem (CID 162819062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).