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

C33H64O8Si2 — CID 90320419

IUPAC(3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=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/C33H64O8Si2/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/h20-26,37-38H,18-19H2,1-17H3/t20-,21+,22+,23-,24-,25+,26+,32-,33-/m1/s1
InChIKeyUOZAQAZHSJYWBV-GUSMGUARSA-N
MW645.04 g/mol
LogP6.68
Rot. Bonds5

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

(3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione (PubChem CID 90320419) has the molecular formula C33H64O8Si2 and a molecular weight of 645.04 g/mol. Its IUPAC name is (3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione.

Molecular Properties

Compound Name(3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione
PubChem CID90320419
Molecular FormulaC33H64O8Si2
Molecular Weight645.04 g/mol
Exact Mass644.41
IUPAC Name(3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=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/C33H64O8Si2/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/h20-26,37-38H,18-19H2,1-17H3/t20-,21+,22+,23-,24-,25+,26+,32-,33-/m1/s1
InChIKeyUOZAQAZHSJYWBV-GUSMGUARSA-N
XLogP6.68
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.04
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione?
The IUPAC name of (3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione (CID 90320419) is (3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione.
What is the SMILES notation for (3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione?
The canonical SMILES for (3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=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,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione?
The InChIKey is UOZAQAZHSJYWBV-GUSMGUARSA-N. The full InChI is InChI=1S/C33H64O8Si2/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/h20-26,37-38H,18-19H2,1-17H3/t20-,21+,22+,23-,24-,25+,26+,32-,33-/m1/s1.
What are the key properties of (3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione?
(3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione has a molecular weight of 645.04 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7R,9R,10S,11S,13R,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,12-trione is sourced from PubChem (CID 90320419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).