(2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol

C34H38O10S2 — CID 70169630

IUPAC(2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
SMILESCc1ccccc1S(=O)(=O)C(O)[C@@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)C(O)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C34H38O10S2/c1-23-13-9-11-19-27(23)45(39,40)33(37)29(35)31(43-21-25-15-5-3-6-16-25)32(44-22-26-17-7-4-8-18-26)30(36)34(38)46(41,42)28-20-12-10-14-24(28)2/h3-20,29-38H,21-22H2,1-2H3/t29-,30-,31+,32+,33?,34?/m0/s1
InChIKeyZVZFEAZIFQHNBD-UECDLDDQSA-N
MW670.80 g/mol
LogP3.08
Rot. Bonds15

About (2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol

(2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol (PubChem CID 70169630) has the molecular formula C34H38O10S2 and a molecular weight of 670.80 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
PubChem CID70169630
Molecular FormulaC34H38O10S2
Molecular Weight670.80 g/mol
Exact Mass670.19
IUPAC Name(2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
SMILESCc1ccccc1S(=O)(=O)C(O)[C@@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)C(O)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C34H38O10S2/c1-23-13-9-11-19-27(23)45(39,40)33(37)29(35)31(43-21-25-15-5-3-6-16-25)32(44-22-26-17-7-4-8-18-26)30(36)34(38)46(41,42)28-20-12-10-14-24(28)2/h3-20,29-38H,21-22H2,1-2H3/t29-,30-,31+,32+,33?,34?/m0/s1
InChIKeyZVZFEAZIFQHNBD-UECDLDDQSA-N
XLogP3.08
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.80
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
2-methyl-4-phenylmethoxyhexane-1,3,5-triol
CID 123316682
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate
CID 174390135
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
benzyl 2-[amino-(2-methylphenyl)sulfonylamino]-2-phenylacetate
CID 168865638
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol?
The IUPAC name of (2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol (CID 70169630) is (2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol.
What is the SMILES notation for (2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol?
The canonical SMILES for (2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol is Cc1ccccc1S(=O)(=O)C(O)[C@@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)C(O)S(=O)(=O)c1ccccc1C.
What is the InChIKey of (2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol?
The InChIKey is ZVZFEAZIFQHNBD-UECDLDDQSA-N. The full InChI is InChI=1S/C34H38O10S2/c1-23-13-9-11-19-27(23)45(39,40)33(37)29(35)31(43-21-25-15-5-3-6-16-25)32(44-22-26-17-7-4-8-18-26)30(36)34(38)46(41,42)28-20-12-10-14-24(28)2/h3-20,29-38H,21-22H2,1-2H3/t29-,30-,31+,32+,33?,34?/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol?
(2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol has a molecular weight of 670.80 g/mol, XLogP of 3.08, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1,6-bis[(2-methylphenyl)sulfonyl]-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol is sourced from PubChem (CID 70169630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).