(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one

C30H62O4Si2 — CID 59627877

IUPAC(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
SMILESC=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H62O4Si2/c1-22(2)18-17-19-23(3)26(31)24(4)27(32)30(11,12)25(34-36(15,16)29(8,9)10)20-21-33-35(13,14)28(5,6)7/h23-26,31H,1,17-21H2,2-16H3/t23-,24+,25-,26-/m0/s1
InChIKeyIAPLUZITCWHWOI-QYOOZWMWSA-N
MW542.99 g/mol
LogP8.76
Rot. Bonds15

About (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one

(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one (PubChem CID 59627877) has the molecular formula C30H62O4Si2 and a molecular weight of 542.99 g/mol. Its IUPAC name is (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
PubChem CID59627877
Molecular FormulaC30H62O4Si2
Molecular Weight542.99 g/mol
Exact Mass542.42
IUPAC Name(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
SMILESC=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H62O4Si2/c1-22(2)18-17-19-23(3)26(31)24(4)27(32)30(11,12)25(34-36(15,16)29(8,9)10)20-21-33-35(13,14)28(5,6)7/h23-26,31H,1,17-21H2,2-16H3/t23-,24+,25-,26-/m0/s1
InChIKeyIAPLUZITCWHWOI-QYOOZWMWSA-N
XLogP8.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
The IUPAC name of (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one (CID 59627877) is (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one.
What is the SMILES notation for (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
The canonical SMILES for (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one is C=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
The InChIKey is IAPLUZITCWHWOI-QYOOZWMWSA-N. The full InChI is InChI=1S/C30H62O4Si2/c1-22(2)18-17-19-23(3)26(31)24(4)27(32)30(11,12)25(34-36(15,16)29(8,9)10)20-21-33-35(13,14)28(5,6)7/h23-26,31H,1,17-21H2,2-16H3/t23-,24+,25-,26-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one has a molecular weight of 542.99 g/mol, XLogP of 8.76, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one is sourced from PubChem (CID 59627877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).