(E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol

C36H38O4S2 — CID 10579446

IUPAC(E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol
SMILESCOc1ccc(C(OC[C@@H](OCc2ccccc2)[C@@H](O)/C=C/C2SCCCS2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H38O4S2/c1-38-32-20-18-31(19-21-32)36(29-14-7-3-8-15-29,30-16-9-4-10-17-30)40-27-34(39-26-28-12-5-2-6-13-28)33(37)22-23-35-41-24-11-25-42-35/h2-10,12-23,33-35,37H,11,24-27H2,1H3/b23-22+/t33-,34+/m0/s1
InChIKeyUFRMJMDUPNVLAO-NQZXWIDKSA-N
MW598.83 g/mol
LogP7.70
Rot. Bonds13

About (E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol

(E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol (PubChem CID 10579446) has the molecular formula C36H38O4S2 and a molecular weight of 598.83 g/mol. Its IUPAC name is (E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol.

Molecular Properties

Compound Name(E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol
PubChem CID10579446
Molecular FormulaC36H38O4S2
Molecular Weight598.83 g/mol
Exact Mass598.22
IUPAC Name(E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol
SMILESCOc1ccc(C(OC[C@@H](OCc2ccccc2)[C@@H](O)/C=C/C2SCCCS2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H38O4S2/c1-38-32-20-18-31(19-21-32)36(29-14-7-3-8-15-29,30-16-9-4-10-17-30)40-27-34(39-26-28-12-5-2-6-13-28)33(37)22-23-35-41-24-11-25-42-35/h2-10,12-23,33-35,37H,11,24-27H2,1H3/b23-22+/t33-,34+/m0/s1
InChIKeyUFRMJMDUPNVLAO-NQZXWIDKSA-N
XLogP7.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(E,2R,3S)-5-(1,3-dithian-2-yl)-2-phenylmethoxypent-4-ene-1,3-diol
CID 10782406
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(4-phenoxyphenyl)methoxy]propan-2-ol
CID 10325161
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 135215394
(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-5-trityloxypentane-1,2,3,4-tetrol
CID 71658947
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane
CID 10688546
1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
(3R,4S,5R,6R)-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(trityloxymethyl)oxan-2-ol
CID 10897967
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(ethylamino)propan-2-ol
CID 135215406
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol?
The IUPAC name of (E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol (CID 10579446) is (E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol.
What is the SMILES notation for (E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol?
The canonical SMILES for (E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol is COc1ccc(C(OC[C@@H](OCc2ccccc2)[C@@H](O)/C=C/C2SCCCS2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol?
The InChIKey is UFRMJMDUPNVLAO-NQZXWIDKSA-N. The full InChI is InChI=1S/C36H38O4S2/c1-38-32-20-18-31(19-21-32)36(29-14-7-3-8-15-29,30-16-9-4-10-17-30)40-27-34(39-26-28-12-5-2-6-13-28)33(37)22-23-35-41-24-11-25-42-35/h2-10,12-23,33-35,37H,11,24-27H2,1H3/b23-22+/t33-,34+/m0/s1.
What are the key properties of (E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol?
(E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol has a molecular weight of 598.83 g/mol, XLogP of 7.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-1-(1,3-dithian-2-yl)-5-[(4-methoxyphenyl)-diphenylmethoxy]-4-phenylmethoxypent-1-en-3-ol is sourced from PubChem (CID 10579446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).