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

C33H70O4Si3 — CID 12016444

IUPAC(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one
SMILESC=CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[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/C33H70O4Si3/c1-21-22-25(2)28(37-40(19,20)32(10,11)12)26(3)29(34)33(13,14)27(36-39(17,18)31(7,8)9)23-24-35-38(15,16)30(4,5)6/h21,25-28H,1,22-24H2,2-20H3/t25-,26+,27-,28-/m0/s1
InChIKeyLHSOEAFFHMOSJL-PUHABZHSSA-N
MW615.18 g/mol
LogP10.62
Rot. Bonds15

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

(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one (PubChem CID 12016444) has the molecular formula C33H70O4Si3 and a molecular weight of 615.18 g/mol. Its IUPAC name is (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one
PubChem CID12016444
Molecular FormulaC33H70O4Si3
Molecular Weight615.18 g/mol
Exact Mass614.46
IUPAC Name(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one
SMILESC=CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[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/C33H70O4Si3/c1-21-22-25(2)28(37-40(19,20)32(10,11)12)26(3)29(34)33(13,14)27(36-39(17,18)31(7,8)9)23-24-35-38(15,16)30(4,5)6/h21,25-28H,1,22-24H2,2-20H3/t25-,26+,27-,28-/m0/s1
InChIKeyLHSOEAFFHMOSJL-PUHABZHSSA-N
XLogP10.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.18
LogP ≤ 510.62
H-Bond Donors ≤ 50
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)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one?
The IUPAC name of (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one (CID 12016444) is (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one.
What is the SMILES notation for (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one?
The canonical SMILES for (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one is C=CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[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)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one?
The InChIKey is LHSOEAFFHMOSJL-PUHABZHSSA-N. The full InChI is InChI=1S/C33H70O4Si3/c1-21-22-25(2)28(37-40(19,20)32(10,11)12)26(3)29(34)33(13,14)27(36-39(17,18)31(7,8)9)23-24-35-38(15,16)30(4,5)6/h21,25-28H,1,22-24H2,2-20H3/t25-,26+,27-,28-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one?
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one has a molecular weight of 615.18 g/mol, XLogP of 10.62, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one is sourced from PubChem (CID 12016444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).