(6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane

C32H48O2S — CID 134878025

IUPAC(6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane
SMILESCCCCCCCCCC[C@H](OCc1ccccc1)[C@@H]1CCCC(Sc2ccccc2)(C(C)C)O1
InChIInChI=1S/C32H48O2S/c1-4-5-6-7-8-9-10-17-23-30(33-26-28-19-13-11-14-20-28)31-24-18-25-32(34-31,27(2)3)35-29-21-15-12-16-22-29/h11-16,19-22,27,30-31H,4-10,17-18,23-26H2,1-3H3/t30-,31-,32?/m0/s1
InChIKeyHWMUDWPDDCBWCF-PZWBPPBVSA-N
MW496.80 g/mol
LogP9.82
Rot. Bonds16

About (6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane

(6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane (PubChem CID 134878025) has the molecular formula C32H48O2S and a molecular weight of 496.80 g/mol. Its IUPAC name is (6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane.

Molecular Properties

Compound Name(6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane
PubChem CID134878025
Molecular FormulaC32H48O2S
Molecular Weight496.80 g/mol
Exact Mass496.34
IUPAC Name(6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane
SMILESCCCCCCCCCC[C@H](OCc1ccccc1)[C@@H]1CCCC(Sc2ccccc2)(C(C)C)O1
InChIInChI=1S/C32H48O2S/c1-4-5-6-7-8-9-10-17-23-30(33-26-28-19-13-11-14-20-28)31-24-18-25-32(34-31,27(2)3)35-29-21-15-12-16-22-29/h11-16,19-22,27,30-31H,4-10,17-18,23-26H2,1-3H3/t30-,31-,32?/m0/s1
InChIKeyHWMUDWPDDCBWCF-PZWBPPBVSA-N
XLogP9.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R)-1-[(2R,5R)-5-[(1R)-1-phenylmethoxyundecyl]oxolan-2-yl]pent-4-ene-1,3-diol
CID 16756044
(2S)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane
CID 10406372
(2R,3R,5R)-5-[(1R)-1-phenylmethoxyhexyl]-2-prop-2-enyloxolan-3-ol
CID 130262414
1-phenylmethoxydecan-1-ol
CID 152749890
(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
CID 24900146
3-cyclopropyl-8-phenylmethoxyhexadecan-2-ol
CID 68639138
4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one
CID 59456630
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
4-phenylmethoxynonadecan-1-ol
CID 15735676
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
[(4R,5S,8R)-5,8-bis(methoxymethoxy)-8-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]-4-(phenylmethoxymethoxy)octoxy]-tert-butyl-dimethylsilane
CID 10652851
(2S)-6-methoxy-2-nonyl-2-(phenylmethoxymethyl)oxane
CID 11164361

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane?
The IUPAC name of (6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane (CID 134878025) is (6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane.
What is the SMILES notation for (6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane?
The canonical SMILES for (6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane is CCCCCCCCCC[C@H](OCc1ccccc1)[C@@H]1CCCC(Sc2ccccc2)(C(C)C)O1.
What is the InChIKey of (6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane?
The InChIKey is HWMUDWPDDCBWCF-PZWBPPBVSA-N. The full InChI is InChI=1S/C32H48O2S/c1-4-5-6-7-8-9-10-17-23-30(33-26-28-19-13-11-14-20-28)31-24-18-25-32(34-31,27(2)3)35-29-21-15-12-16-22-29/h11-16,19-22,27,30-31H,4-10,17-18,23-26H2,1-3H3/t30-,31-,32?/m0/s1.
What are the key properties of (6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane?
(6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane has a molecular weight of 496.80 g/mol, XLogP of 9.82, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1S)-1-phenylmethoxyundecyl]-2-phenylsulfanyl-2-propan-2-yloxane is sourced from PubChem (CID 134878025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).