(3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione

C33H66O8Si2 — CID 90320423

IUPAC(3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@]1(C)O
InChIInChI=1S/C33H66O8Si2/c1-18-24-33(13,38)28(35)21(3)25(40-42(14,15)30(6,7)8)20(2)19-32(12,37)27(34)22(4)26(23(5)29(36)39-24)41-43(16,17)31(9,10)11/h20-27,34,37-38H,18-19H2,1-17H3/t20-,21+,22+,23-,24-,25+,26+,27-,32-,33-/m1/s1
InChIKeyCGEQYZJFDZPAFL-PYVMGEMPSA-N
MW647.06 g/mol
LogP6.47
Rot. Bonds5

About (3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione

(3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione (PubChem CID 90320423) has the molecular formula C33H66O8Si2 and a molecular weight of 647.06 g/mol. Its IUPAC name is (3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione.

Molecular Properties

Compound Name(3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione
PubChem CID90320423
Molecular FormulaC33H66O8Si2
Molecular Weight647.06 g/mol
Exact Mass646.43
IUPAC Name(3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@]1(C)O
InChIInChI=1S/C33H66O8Si2/c1-18-24-33(13,38)28(35)21(3)25(40-42(14,15)30(6,7)8)20(2)19-32(12,37)27(34)22(4)26(23(5)29(36)39-24)41-43(16,17)31(9,10)11/h20-27,34,37-38H,18-19H2,1-17H3/t20-,21+,22+,23-,24-,25+,26+,27-,32-,33-/m1/s1
InChIKeyCGEQYZJFDZPAFL-PYVMGEMPSA-N
XLogP6.47
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.06
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione?
The IUPAC name of (3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione (CID 90320423) is (3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione.
What is the SMILES notation for (3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione?
The canonical SMILES for (3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione?
The InChIKey is CGEQYZJFDZPAFL-PYVMGEMPSA-N. The full InChI is InChI=1S/C33H66O8Si2/c1-18-24-33(13,38)28(35)21(3)25(40-42(14,15)30(6,7)8)20(2)19-32(12,37)27(34)22(4)26(23(5)29(36)39-24)41-43(16,17)31(9,10)11/h20-27,34,37-38H,18-19H2,1-17H3/t20-,21+,22+,23-,24-,25+,26+,27-,32-,33-/m1/s1.
What are the key properties of (3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione?
(3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione has a molecular weight of 647.06 g/mol, XLogP of 6.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-6,7,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,12-dione is sourced from PubChem (CID 90320423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).