(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one

C41H47ClO3Si — CID 88687372

IUPAC(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](Cl)[C@H]4O[C@]45C[C@@H](O[Si](Cc4ccccc4)(Cc4ccccc4)Cc4ccccc4)CC[C@]35C)[C@@H]1[C@@H]1C[C@@H]1C2=O
InChIInChI=1S/C41H47ClO3Si/c1-39-20-19-33-34(35(39)31-22-32(31)37(39)43)36(42)38-41(44-38)23-30(18-21-40(33,41)2)45-46(24-27-12-6-3-7-13-27,25-28-14-8-4-9-15-28)26-29-16-10-5-11-17-29/h3-17,30-36,38H,18-26H2,1-2H3/t30-,31+,32-,33-,34+,35-,36-,38+,39-,40+,41+/m0/s1
InChIKeyJEYKARHFZQWGHV-GSCGISPASA-N
MW651.36 g/mol
LogP8.48
Rot. Bonds8

About (1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one

(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one (PubChem CID 88687372) has the molecular formula C41H47ClO3Si and a molecular weight of 651.36 g/mol. Its IUPAC name is (1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one.

Molecular Properties

Compound Name(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one
PubChem CID88687372
Molecular FormulaC41H47ClO3Si
Molecular Weight651.36 g/mol
Exact Mass650.30
IUPAC Name(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](Cl)[C@H]4O[C@]45C[C@@H](O[Si](Cc4ccccc4)(Cc4ccccc4)Cc4ccccc4)CC[C@]35C)[C@@H]1[C@@H]1C[C@@H]1C2=O
InChIInChI=1S/C41H47ClO3Si/c1-39-20-19-33-34(35(39)31-22-32(31)37(39)43)36(42)38-41(44-38)23-30(18-21-40(33,41)2)45-46(24-27-12-6-3-7-13-27,25-28-14-8-4-9-15-28)26-29-16-10-5-11-17-29/h3-17,30-36,38H,18-26H2,1-2H3/t30-,31+,32-,33-,34+,35-,36-,38+,39-,40+,41+/m0/s1
InChIKeyJEYKARHFZQWGHV-GSCGISPASA-N
XLogP8.48
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.36
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one?
The IUPAC name of (1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one (CID 88687372) is (1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one.
What is the SMILES notation for (1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one?
The canonical SMILES for (1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one is C[C@]12CC[C@H]3[C@@H]([C@H](Cl)[C@H]4O[C@]45C[C@@H](O[Si](Cc4ccccc4)(Cc4ccccc4)Cc4ccccc4)CC[C@]35C)[C@@H]1[C@@H]1C[C@@H]1C2=O.
What is the InChIKey of (1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one?
The InChIKey is JEYKARHFZQWGHV-GSCGISPASA-N. The full InChI is InChI=1S/C41H47ClO3Si/c1-39-20-19-33-34(35(39)31-22-32(31)37(39)43)36(42)38-41(44-38)23-30(18-21-40(33,41)2)45-46(24-27-12-6-3-7-13-27,25-28-14-8-4-9-15-28)26-29-16-10-5-11-17-29/h3-17,30-36,38H,18-26H2,1-2H3/t30-,31+,32-,33-,34+,35-,36-,38+,39-,40+,41+/m0/s1.
What are the key properties of (1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one?
(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one has a molecular weight of 651.36 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one is sourced from PubChem (CID 88687372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).