(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H25F3O7 — CID 134498876

IUPAC(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(OC(F)(F)F)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C23H25F3O7/c1-31-16-9-17(33-23(24,25)26)15(22-21(30)20(29)19(28)18(10-27)32-22)8-14(16)7-11-2-3-12-4-5-13(12)6-11/h2-3,6,8-9,18-22,27-30H,4-5,7,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyUJCWRTFCPXFNSC-BDHVOXNPSA-N
MW470.44 g/mol
LogP1.80
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134498876) has the molecular formula C23H25F3O7 and a molecular weight of 470.44 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134498876
Molecular FormulaC23H25F3O7
Molecular Weight470.44 g/mol
Exact Mass470.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(OC(F)(F)F)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C23H25F3O7/c1-31-16-9-17(33-23(24,25)26)15(22-21(30)20(29)19(28)18(10-27)32-22)8-14(16)7-11-2-3-12-4-5-13(12)6-11/h2-3,6,8-9,18-22,27-30H,4-5,7,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyUJCWRTFCPXFNSC-BDHVOXNPSA-N
XLogP1.80
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498374
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285744
(2S,3R,4R,5S,6R)-2-[5-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(dideuterio)methyl]-4-chloro-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285738
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498644
2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134512315
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;carbonyl difluoride
CID 157414922
2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134512504
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 160635908
1-[2,4-dimethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 59974727
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
CID 85473067
(2S,3R,4R,5S,6R)-2-[3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(dideuterio)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285726
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 130226072

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134498876) is (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(OC(F)(F)F)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UJCWRTFCPXFNSC-BDHVOXNPSA-N. The full InChI is InChI=1S/C23H25F3O7/c1-31-16-9-17(33-23(24,25)26)15(22-21(30)20(29)19(28)18(10-27)32-22)8-14(16)7-11-2-3-12-4-5-13(12)6-11/h2-3,6,8-9,18-22,27-30H,4-5,7,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 470.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134498876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).