(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

C25H32O6 — CID 66562732

IUPAC(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
SMILESCCc1ccc([C@@H]2O[C@H](OC)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CCCCO2
InChIInChI=1S/C25H32O6/c1-3-16-8-9-18(24-22(27)21(26)23(28)25(29-2)31-24)14-19(16)13-15-7-10-20-17(12-15)6-4-5-11-30-20/h7-10,12,14,21-28H,3-6,11,13H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyKEKLFUBXLVDEFD-VAFBSOEGSA-N
MW428.53 g/mol
LogP2.68
Rot. Bonds5

About (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

(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 (PubChem CID 66562732) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66562732
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(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
SMILESCCc1ccc([C@@H]2O[C@H](OC)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CCCCO2
InChIInChI=1S/C25H32O6/c1-3-16-8-9-18(24-22(27)21(26)23(28)25(29-2)31-24)14-19(16)13-15-7-10-20-17(12-15)6-4-5-11-30-20/h7-10,12,14,21-28H,3-6,11,13H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyKEKLFUBXLVDEFD-VAFBSOEGSA-N
XLogP2.68
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol
CID 170242422
(2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol
CID 170242447
(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
(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
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol
CID 70872926
[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate
CID 70907144
[(2S,3R,4S,5S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340823
(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
[(2R,4S,5R,6S)-5-acetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-ethyl-4-methyloxan-3-yl] acetate
CID 126595404
6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione
CID 123223286
(2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 66885400

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc([C@@H]2O[C@H](OC)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CCCCO2.
What is the InChIKey of (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?
The InChIKey is KEKLFUBXLVDEFD-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H32O6/c1-3-16-8-9-18(24-22(27)21(26)23(28)25(29-2)31-24)14-19(16)13-15-7-10-20-17(12-15)6-4-5-11-30-20/h7-10,12,14,21-28H,3-6,11,13H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.53 g/mol, XLogP of 2.68, 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,6S)-2-[4-ethyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 66562732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).