2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H27FO5S — CID 123753339

IUPAC2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(C2=CC=C(F)CC2)s1
InChIInChI=1S/C24H27FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-4,6,8-10,19,21-24,26-29H,5,7,11-12H2,1H3
InChIKeyBBSYXQVVOSJWNP-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.19
Rot. Bonds5

About 2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123753339) has the molecular formula C24H27FO5S and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123753339
Molecular FormulaC24H27FO5S
Molecular Weight446.54 g/mol
Exact Mass446.16
IUPAC Name2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(C2=CC=C(F)CC2)s1
InChIInChI=1S/C24H27FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-4,6,8-10,19,21-24,26-29H,5,7,11-12H2,1H3
InChIKeyBBSYXQVVOSJWNP-UHFFFAOYSA-N
XLogP3.19
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 77158882
(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11201648
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 154630281
(2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol
CID 144753931
(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
(2S,3R,4R,5S,6R)-2-[3-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285745
(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66620067

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123753339) is 2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(C2=CC=C(F)CC2)s1.
What is the InChIKey of 2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BBSYXQVVOSJWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-4,6,8-10,19,21-24,26-29H,5,7,11-12H2,1H3.
What are the key properties of 2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 446.54 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123753339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).