[(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate

C36H38O9 — CID 139260209

IUPAC[(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate
SMILESC=C(C)[C@]12CC[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(OC)c(O)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C36H38O9/c1-21(2)34-12-13-35-26(32(34)43-36(44-34,45-35)19-23-8-6-5-7-9-23)15-25(18-33(40)29(35)14-22(3)31(33)39)20-42-30(38)17-24-10-11-28(41-4)27(37)16-24/h5-11,14-16,26,29,32,37,40H,1,12-13,17-20H2,2-4H3/t26-,29+,32+,33+,34+,35+,36?/m0/s1
InChIKeyHMWLOJLNOKZNTB-AXOCAXBNSA-N
MW614.69 g/mol
LogP4.50
Rot. Bonds8

About [(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate

[(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate (PubChem CID 139260209) has the molecular formula C36H38O9 and a molecular weight of 614.69 g/mol. Its IUPAC name is [(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate
PubChem CID139260209
Molecular FormulaC36H38O9
Molecular Weight614.69 g/mol
Exact Mass614.25
IUPAC Name[(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate
SMILESC=C(C)[C@]12CC[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(OC)c(O)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIInChI=1S/C36H38O9/c1-21(2)34-12-13-35-26(32(34)43-36(44-34,45-35)19-23-8-6-5-7-9-23)15-25(18-33(40)29(35)14-22(3)31(33)39)20-42-30(38)17-24-10-11-28(41-4)27(37)16-24/h5-11,14-16,26,29,32,37,40H,1,12-13,17-20H2,2-4H3/t26-,29+,32+,33+,34+,35+,36?/m0/s1
InChIKeyHMWLOJLNOKZNTB-AXOCAXBNSA-N
XLogP4.50
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate?
The IUPAC name of [(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate (CID 139260209) is [(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate.
What is the SMILES notation for [(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate?
The canonical SMILES for [(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate is C=C(C)[C@]12CC[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(OC)c(O)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2.
What is the InChIKey of [(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate?
The InChIKey is HMWLOJLNOKZNTB-AXOCAXBNSA-N. The full InChI is InChI=1S/C36H38O9/c1-21(2)34-12-13-35-26(32(34)43-36(44-34,45-35)19-23-8-6-5-7-9-23)15-25(18-33(40)29(35)14-22(3)31(33)39)20-42-30(38)17-24-10-11-28(41-4)27(37)16-24/h5-11,14-16,26,29,32,37,40H,1,12-13,17-20H2,2-4H3/t26-,29+,32+,33+,34+,35+,36?/m0/s1.
What are the key properties of [(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate?
[(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate has a molecular weight of 614.69 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,10S,11R,15R)-13-benzyl-6-hydroxy-4-methyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(3-hydroxy-4-methoxyphenyl)acetate is sourced from PubChem (CID 139260209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).