(E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal

C30H42O2Si — CID 88877406

IUPAC(E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal
SMILESC[C@@H](/C=C/C=O)[C@@]1(C)CC[C@@H](CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)C1(C)C
InChIInChI=1S/C30H42O2Si/c1-24(14-13-23-31)30(6)22-20-25(29(30,4)5)19-21-28(2,3)33(32,26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-18,23-25,32H,19-22H2,1-6H3/b14-13+/t24-,25+,30+/m0/s1
InChIKeyOTCAPNSPPPICCA-CHKHNQHNSA-N
MW462.75 g/mol
LogP6.13
Rot. Bonds9

About (E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal

(E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal (PubChem CID 88877406) has the molecular formula C30H42O2Si and a molecular weight of 462.75 g/mol. Its IUPAC name is (E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal.

Molecular Properties

Compound Name(E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal
PubChem CID88877406
Molecular FormulaC30H42O2Si
Molecular Weight462.75 g/mol
Exact Mass462.30
IUPAC Name(E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal
SMILESC[C@@H](/C=C/C=O)[C@@]1(C)CC[C@@H](CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)C1(C)C
InChIInChI=1S/C30H42O2Si/c1-24(14-13-23-31)30(6)22-20-25(29(30,4)5)19-21-28(2,3)33(32,26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-18,23-25,32H,19-22H2,1-6H3/b14-13+/t24-,25+,30+/m0/s1
InChIKeyOTCAPNSPPPICCA-CHKHNQHNSA-N
XLogP6.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4S)-4-[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]pent-2-enal
CID 11634036
hydroxy-(2-methyl-4-piperidin-4-ylbutan-2-yl)-diphenylsilane
CID 171400301
4-amino-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclohexan-1-ol
CID 70899331
(2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine
CID 90290066
[(1R,3R)-3-[(2S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]methanol
CID 59264430
[(1R,3R)-3-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]methanol
CID 88877030
[(1S,2R,3S,4aS,5S,8S,8aR)-1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,5,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methanol
CID 70973178
hydroxy-(2-methyl-6-phenylhexan-2-yl)-diphenylsilane
CID 70887086
tert-butyl-[[3-[5-[tert-butyl(diphenyl)silyl]-6-methylheptan-2-yl]-2,2,3-trimethylcyclopentyl]methoxy]-diphenylsilane
CID 68580534
tert-butyl 2-[[(1S,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclohexyl]methoxy]acetate
CID 71171552
6-[hydroxy(diphenyl)silyl]-6-methylhept-1-ene-3-thiol
CID 89032425
12-[hydroxy(diphenyl)silyl]-12-methyltridecan-1-ol
CID 67477526

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal?
The IUPAC name of (E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal (CID 88877406) is (E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal.
What is the SMILES notation for (E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal?
The canonical SMILES for (E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal is C[C@@H](/C=C/C=O)[C@@]1(C)CC[C@@H](CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)C1(C)C.
What is the InChIKey of (E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal?
The InChIKey is OTCAPNSPPPICCA-CHKHNQHNSA-N. The full InChI is InChI=1S/C30H42O2Si/c1-24(14-13-23-31)30(6)22-20-25(29(30,4)5)19-21-28(2,3)33(32,26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-18,23-25,32H,19-22H2,1-6H3/b14-13+/t24-,25+,30+/m0/s1.
What are the key properties of (E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal?
(E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal has a molecular weight of 462.75 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[(1R,3S)-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-1,2,2-trimethylcyclopentyl]pent-2-enal is sourced from PubChem (CID 88877406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).