(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol

C25H30O5S — CID 66562003

IUPAC(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30O5S/c1-31-25-23(28)21(26)22(27)24(30-25)17-7-8-19(15-5-6-15)18(13-17)12-14-4-9-20-16(11-14)3-2-10-29-20/h4,7-9,11,13,15,21-28H,2-3,5-6,10,12H2,1H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyVEDPAGZYFBVLCR-WJGLBBAVSA-N
MW442.58 g/mol
LogP3.32
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 66562003) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID66562003
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H30O5S/c1-31-25-23(28)21(26)22(27)24(30-25)17-7-8-19(15-5-6-15)18(13-17)12-14-4-9-20-16(11-14)3-2-10-29-20/h4,7-9,11,13,15,21-28H,2-3,5-6,10,12H2,1H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyVEDPAGZYFBVLCR-WJGLBBAVSA-N
XLogP3.32
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol
CID 66562209
(3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene
CID 159227760
2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-ethylphenyl]-6-methoxyoxane-3,4,5-triol
CID 77142979
(2S,3R,4R,5S,6S)-2-[4-ethyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol
CID 66562732
6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene
CID 126595440
(3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol
CID 170242742
6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene
CID 158584088
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267208
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4R,5R,6S)-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 161253256
(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155130160
(2S,3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexyl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155483846
(2S,3R,4R,5S,6R)-2-[3-[(4-bromophenyl)methyl]-4-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267200

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 66562003) is (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is VEDPAGZYFBVLCR-WJGLBBAVSA-N. The full InChI is InChI=1S/C25H30O5S/c1-31-25-23(28)21(26)22(27)24(30-25)17-7-8-19(15-5-6-15)18(13-17)12-14-4-9-20-16(11-14)3-2-10-29-20/h4,7-9,11,13,15,21-28H,2-3,5-6,10,12H2,1H3/t21-,22-,23+,24+,25-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 442.58 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 66562003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).