7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one

C32H54O4SSi2 — CID 139654192

IUPAC7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OCCCC(C=CC(O)C1CCCC=C(Sc2ccccc2)C1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H54O4SSi2/c1-31(2,3)38(7,8)35-24-16-17-25(36-39(9,10)32(4,5)6)22-23-28(33)27-20-14-15-21-29(30(27)34)37-26-18-12-11-13-19-26/h11-13,18-19,21-23,25,27-28,33H,14-17,20,24H2,1-10H3
InChIKeyHLLNQPVXHJWJDP-UHFFFAOYSA-N
MW591.02 g/mol
LogP9.14
Rot. Bonds12

About 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one

7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one (PubChem CID 139654192) has the molecular formula C32H54O4SSi2 and a molecular weight of 591.02 g/mol. Its IUPAC name is 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one.

Molecular Properties

Compound Name7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one
PubChem CID139654192
Molecular FormulaC32H54O4SSi2
Molecular Weight591.02 g/mol
Exact Mass590.33
IUPAC Name7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OCCCC(C=CC(O)C1CCCC=C(Sc2ccccc2)C1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H54O4SSi2/c1-31(2,3)38(7,8)35-24-16-17-25(36-39(9,10)32(4,5)6)22-23-28(33)27-20-14-15-21-29(30(27)34)37-26-18-12-11-13-19-26/h11-13,18-19,21-23,25,27-28,33H,14-17,20,24H2,1-10H3
InChIKeyHLLNQPVXHJWJDP-UHFFFAOYSA-N
XLogP9.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.02
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[4,7-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one
CID 139654222
Methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
CID 172793179
(4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-phenylsulfanylcyclohex-2-en-1-one
CID 60143829
(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-6-phenylsulfanylcyclohex-2-en-1-one
CID 60144846

Frequently Asked Questions

What is the IUPAC name of 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one?
The IUPAC name of 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one (CID 139654192) is 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one.
What is the SMILES notation for 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one?
The canonical SMILES for 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one is CC(C)(C)[Si](C)(C)OCCCC(C=CC(O)C1CCCC=C(Sc2ccccc2)C1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one?
The InChIKey is HLLNQPVXHJWJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4SSi2/c1-31(2,3)38(7,8)35-24-16-17-25(36-39(9,10)32(4,5)6)22-23-28(33)27-20-14-15-21-29(30(27)34)37-26-18-12-11-13-19-26/h11-13,18-19,21-23,25,27-28,33H,14-17,20,24H2,1-10H3.
What are the key properties of 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one?
7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one has a molecular weight of 591.02 g/mol, XLogP of 9.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxyhept-2-enyl]-2-phenylsulfanylcyclohept-2-en-1-one is sourced from PubChem (CID 139654192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).