[(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol

C24H40O5S — CID 70920985

IUPAC[(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol
SMILESCCCCOC1C(OCCCC)[C@H](Sc2ccccc2)OC(CO)[C@H]1OCCCC
InChIInChI=1S/C24H40O5S/c1-4-7-15-26-21-20(18-25)29-24(30-19-13-11-10-12-14-19)23(28-17-9-6-3)22(21)27-16-8-5-2/h10-14,20-25H,4-9,15-18H2,1-3H3/t20?,21-,22?,23?,24+/m1/s1
InChIKeyXQKDIRSSURDYKZ-GZKSJMNASA-N
MW440.65 g/mol
LogP5.05
Rot. Bonds15

About [(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol

[(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol (PubChem CID 70920985) has the molecular formula C24H40O5S and a molecular weight of 440.65 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol.

Molecular Properties

Compound Name[(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol
PubChem CID70920985
Molecular FormulaC24H40O5S
Molecular Weight440.65 g/mol
Exact Mass440.26
IUPAC Name[(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol
SMILESCCCCOC1C(OCCCC)[C@H](Sc2ccccc2)OC(CO)[C@H]1OCCCC
InChIInChI=1S/C24H40O5S/c1-4-7-15-26-21-20(18-25)29-24(30-19-13-11-10-12-14-19)23(28-17-9-6-3)22(21)27-16-8-5-2/h10-14,20-25H,4-9,15-18H2,1-3H3/t20?,21-,22?,23?,24+/m1/s1
InChIKeyXQKDIRSSURDYKZ-GZKSJMNASA-N
XLogP5.05
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
(2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol
CID 70962762
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 10725041
[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 171773771
(2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 102242685
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436
2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol
CID 11512651

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol?
The IUPAC name of [(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol (CID 70920985) is [(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol.
What is the SMILES notation for [(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol?
The canonical SMILES for [(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol is CCCCOC1C(OCCCC)[C@H](Sc2ccccc2)OC(CO)[C@H]1OCCCC.
What is the InChIKey of [(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol?
The InChIKey is XQKDIRSSURDYKZ-GZKSJMNASA-N. The full InChI is InChI=1S/C24H40O5S/c1-4-7-15-26-21-20(18-25)29-24(30-19-13-11-10-12-14-19)23(28-17-9-6-3)22(21)27-16-8-5-2/h10-14,20-25H,4-9,15-18H2,1-3H3/t20?,21-,22?,23?,24+/m1/s1.
What are the key properties of [(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol?
[(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol has a molecular weight of 440.65 g/mol, XLogP of 5.05, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol is sourced from PubChem (CID 70920985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).