(3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one

C27H56O4Si2 — CID 59921890

IUPAC(3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one
SMILESC=CC[C@H](C)[C@H](O)C(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/C27H56O4Si2/c1-16-17-20(2)23(28)21(3)24(29)27(10,11)22(31-33(14,15)26(7,8)9)18-19-30-32(12,13)25(4,5)6/h16,20-23,28H,1,17-19H2,2-15H3/t20-,21?,22-,23-/m0/s1
InChIKeyOONOGSVTPAOKEA-XBBFSJMHSA-N
MW500.91 g/mol
LogP7.59
Rot. Bonds13

About (3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one

(3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one (PubChem CID 59921890) has the molecular formula C27H56O4Si2 and a molecular weight of 500.91 g/mol. Its IUPAC name is (3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one.

Molecular Properties

Compound Name(3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one
PubChem CID59921890
Molecular FormulaC27H56O4Si2
Molecular Weight500.91 g/mol
Exact Mass500.37
IUPAC Name(3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one
SMILESC=CC[C@H](C)[C@H](O)C(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/C27H56O4Si2/c1-16-17-20(2)23(28)21(3)24(29)27(10,11)22(31-33(14,15)26(7,8)9)18-19-30-32(12,13)25(4,5)6/h16,20-23,28H,1,17-19H2,2-15H3/t20-,21?,22-,23-/m0/s1
InChIKeyOONOGSVTPAOKEA-XBBFSJMHSA-N
XLogP7.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 57.59
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

(7S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,2-dimethyldec-9-en-3-one
CID 11313450
(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)-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
(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
(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
cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one
CID 25112424
(2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal
CID 134948843
(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
CID 134948846
methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
CID 134970323

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one?
The IUPAC name of (3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one (CID 59921890) is (3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one.
What is the SMILES notation for (3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one?
The canonical SMILES for (3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one is C=CC[C@H](C)[C@H](O)C(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,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one?
The InChIKey is OONOGSVTPAOKEA-XBBFSJMHSA-N. The full InChI is InChI=1S/C27H56O4Si2/c1-16-17-20(2)23(28)21(3)24(29)27(10,11)22(31-33(14,15)26(7,8)9)18-19-30-32(12,13)25(4,5)6/h16,20-23,28H,1,17-19H2,2-15H3/t20-,21?,22-,23-/m0/s1.
What are the key properties of (3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one?
(3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one has a molecular weight of 500.91 g/mol, XLogP of 7.59, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one is sourced from PubChem (CID 59921890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).