2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde

C23H26O2S — CID 11046792

IUPAC2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde
SMILESC[C@]1(CC=O)C=C(CSc2ccccc2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H26O2S/c1-23(14-15-24)16-20(18-26-21-10-6-3-7-11-21)12-13-22(23)25-17-19-8-4-2-5-9-19/h2-11,15-16,22H,12-14,17-18H2,1H3/t22-,23-/m0/s1
InChIKeyPIIHFJJLMJRKAK-GOTSBHOMSA-N
MW366.53 g/mol
LogP5.68
Rot. Bonds8

About 2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde

2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde (PubChem CID 11046792) has the molecular formula C23H26O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde
PubChem CID11046792
Molecular FormulaC23H26O2S
Molecular Weight366.53 g/mol
Exact Mass366.17
IUPAC Name2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde
SMILESC[C@]1(CC=O)C=C(CSc2ccccc2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H26O2S/c1-23(14-15-24)16-20(18-26-21-10-6-3-7-11-21)12-13-22(23)25-17-19-8-4-2-5-9-19/h2-11,15-16,22H,12-14,17-18H2,1H3/t22-,23-/m0/s1
InChIKeyPIIHFJJLMJRKAK-GOTSBHOMSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-phenylmethoxycyclohexen-1-yl]methanol
CID 11111599
[(1R,2R)-2-methyl-2-phenylcyclopropyl]oxymethylbenzene
CID 100970284
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one
CID 10658885
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105
2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde
CID 102078346
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
2-bromo-7-phenylmethoxyspiro[2.4]heptane
CID 165043739

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde (CID 11046792) is 2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde is C[C@]1(CC=O)C=C(CSc2ccccc2)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde?
The InChIKey is PIIHFJJLMJRKAK-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H26O2S/c1-23(14-15-24)16-20(18-26-21-10-6-3-7-11-21)12-13-22(23)25-17-19-8-4-2-5-9-19/h2-11,15-16,22H,12-14,17-18H2,1H3/t22-,23-/m0/s1.
What are the key properties of 2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde?
2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde has a molecular weight of 366.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde is sourced from PubChem (CID 11046792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).