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

C30H62O4Si2 — CID 18393300

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

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

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one (PubChem CID 18393300) has the molecular formula C30H62O4Si2 and a molecular weight of 542.99 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
PubChem CID18393300
Molecular FormulaC30H62O4Si2
Molecular Weight542.99 g/mol
Exact Mass542.42
IUPAC Name(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
SMILESC=C(C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H62O4Si2/c1-22(2)18-17-19-23(3)26(34-36(15,16)29(8,9)10)24(4)27(32)30(11,12)25(20-21-31)33-35(13,14)28(5,6)7/h23-26,31H,1,17-21H2,2-16H3/t23-,24+,25-,26-/m0/s1
InChIKeyCMSPSRADPCQYCY-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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Related Compounds

(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10280560
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11767431
(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
CID 18393298
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 18393301
(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 53864759
(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one
CID 10450816
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11168534
(4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one
CID 134904240
(4R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one
CID 134904560
(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
CID 134948846
(2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one
CID 11221580
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltetradec-12-yn-5-one
CID 101113261

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
The IUPAC name of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one (CID 18393300) is (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one.
What is the SMILES notation for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
The canonical SMILES for (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one is C=C(C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
The InChIKey is CMSPSRADPCQYCY-QYOOZWMWSA-N. The full InChI is InChI=1S/C30H62O4Si2/c1-22(2)18-17-19-23(3)26(34-36(15,16)29(8,9)10)24(4)27(32)30(11,12)25(20-21-31)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)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one?
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-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)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one is sourced from PubChem (CID 18393300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).