(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol

C19H30O4S2 — CID 14240503

IUPAC(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol
SMILESCOc1ccc(CO[C@@H]([C@@H](C)[C@H](O)CO)[C@@H](C)C2SCCCS2)cc1
InChIInChI=1S/C19H30O4S2/c1-13(17(21)11-20)18(14(2)19-24-9-4-10-25-19)23-12-15-5-7-16(22-3)8-6-15/h5-8,13-14,17-21H,4,9-12H2,1-3H3/t13-,14+,17+,18-/m0/s1
InChIKeyUREBCDVMRXIDPJ-JFTQMJAMSA-N
MW386.58 g/mol
LogP3.40
Rot. Bonds9

About (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol

(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol (PubChem CID 14240503) has the molecular formula C19H30O4S2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol
PubChem CID14240503
Molecular FormulaC19H30O4S2
Molecular Weight386.58 g/mol
Exact Mass386.16
IUPAC Name(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol
SMILESCOc1ccc(CO[C@@H]([C@@H](C)[C@H](O)CO)[C@@H](C)C2SCCCS2)cc1
InChIInChI=1S/C19H30O4S2/c1-13(17(21)11-20)18(14(2)19-24-9-4-10-25-19)23-12-15-5-7-16(22-3)8-6-15/h5-8,13-14,17-21H,4,9-12H2,1-3H3/t13-,14+,17+,18-/m0/s1
InChIKeyUREBCDVMRXIDPJ-JFTQMJAMSA-N
XLogP3.40
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R,4R,5S,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074789
methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074785
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane
CID 10688546
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol
CID 102590404
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(2S,6S)-3-(benzenesulfonyl)-2-(1,3-dithian-2-yl)-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyloct-7-en-4-one
CID 134982160
(2R,5S)-5-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 24938597
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(E,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-en-1-ol
CID 56926948

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol?
The IUPAC name of (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol (CID 14240503) is (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol.
What is the SMILES notation for (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol?
The canonical SMILES for (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol is COc1ccc(CO[C@@H]([C@@H](C)[C@H](O)CO)[C@@H](C)C2SCCCS2)cc1.
What is the InChIKey of (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol?
The InChIKey is UREBCDVMRXIDPJ-JFTQMJAMSA-N. The full InChI is InChI=1S/C19H30O4S2/c1-13(17(21)11-20)18(14(2)19-24-9-4-10-25-19)23-12-15-5-7-16(22-3)8-6-15/h5-8,13-14,17-21H,4,9-12H2,1-3H3/t13-,14+,17+,18-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol?
(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol has a molecular weight of 386.58 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylhexane-1,2-diol is sourced from PubChem (CID 14240503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).