(1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate

C38H51O7Si- — CID 134940705

IUPAC(1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate
SMILESCC[Si](CC)(CC)O[C@]12C([O-])=C(OC(=O)c3ccccc3)CO[C@H]1O[C@H]1[C@H]2C(C=O)=CC[C@@H]2C3=C(C(C)C)CC[C@]3(C)CC[C@]21C
InChIInChI=1S/C38H52O7Si/c1-8-46(9-2,10-3)45-38-30-26(22-39)16-17-28-31-27(24(4)5)18-19-36(31,6)20-21-37(28,7)33(30)44-35(38)42-23-29(32(38)40)43-34(41)25-14-12-11-13-15-25/h11-16,22,24,28,30,33,35,40H,8-10,17-21,23H2,1-7H3/p-1/t28-,30-,33+,35+,36-,37-,38-/m1/s1
InChIKeyGDSOPHTYNRSJKF-KMFDFLAWSA-M
MW647.91 g/mol
LogP7.25
Rot. Bonds9

About (1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate

(1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate (PubChem CID 134940705) has the molecular formula C38H51O7Si- and a molecular weight of 647.91 g/mol. Its IUPAC name is (1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate.

Molecular Properties

Compound Name(1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate
PubChem CID134940705
Molecular FormulaC38H51O7Si-
Molecular Weight647.91 g/mol
Exact Mass647.34
IUPAC Name(1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate
SMILESCC[Si](CC)(CC)O[C@]12C([O-])=C(OC(=O)c3ccccc3)CO[C@H]1O[C@H]1[C@H]2C(C=O)=CC[C@@H]2C3=C(C(C)C)CC[C@]3(C)CC[C@]21C
InChIInChI=1S/C38H52O7Si/c1-8-46(9-2,10-3)45-38-30-26(22-39)16-17-28-31-27(24(4)5)18-19-36(31,6)20-21-37(28,7)33(30)44-35(38)42-23-29(32(38)40)43-34(41)25-14-12-11-13-15-25/h11-16,22,24,28,30,33,35,40H,8-10,17-21,23H2,1-7H3/p-1/t28-,30-,33+,35+,36-,37-,38-/m1/s1
InChIKeyGDSOPHTYNRSJKF-KMFDFLAWSA-M
XLogP7.25
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.91
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate?
The IUPAC name of (1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate (CID 134940705) is (1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate.
What is the SMILES notation for (1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate?
The canonical SMILES for (1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate is CC[Si](CC)(CC)O[C@]12C([O-])=C(OC(=O)c3ccccc3)CO[C@H]1O[C@H]1[C@H]2C(C=O)=CC[C@@H]2C3=C(C(C)C)CC[C@]3(C)CC[C@]21C.
What is the InChIKey of (1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate?
The InChIKey is GDSOPHTYNRSJKF-KMFDFLAWSA-M. The full InChI is InChI=1S/C38H52O7Si/c1-8-46(9-2,10-3)45-38-30-26(22-39)16-17-28-31-27(24(4)5)18-19-36(31,6)20-21-37(28,7)33(30)44-35(38)42-23-29(32(38)40)43-34(41)25-14-12-11-13-15-25/h11-16,22,24,28,30,33,35,40H,8-10,17-21,23H2,1-7H3/p-1/t28-,30-,33+,35+,36-,37-,38-/m1/s1.
What are the key properties of (1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate?
(1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate has a molecular weight of 647.91 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate is sourced from PubChem (CID 134940705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).