2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate

C30H28FO8S-3 — CID 163202579

IUPAC2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate
SMILESCc1ccc([C@H]2O[C@@H](CO)[C@H](CC(=O)[O-])[C@H](CC(=O)[O-])[C@@H]2CC(=O)[O-])cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C30H31FO8S/c1-16-2-3-18(10-19(16)11-21-8-9-26(40-21)17-4-6-20(31)7-5-17)30-24(14-29(37)38)22(12-27(33)34)23(13-28(35)36)25(15-32)39-30/h2-10,22-25,30,32H,11-15H2,1H3,(H,33,34)(H,35,36)(H,37,38)/p-3/t22-,23+,24-,25-,30+/m0/s1
InChIKeyMHBOWXOZXYYYDG-XVVHTVDDSA-K
MW567.61 g/mol
LogP1.15
Rot. Bonds11

About 2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate

2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate (PubChem CID 163202579) has the molecular formula C30H28FO8S-3 and a molecular weight of 567.61 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate
PubChem CID163202579
Molecular FormulaC30H28FO8S-3
Molecular Weight567.61 g/mol
Exact Mass567.15
IUPAC Name2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate
SMILESCc1ccc([C@H]2O[C@@H](CO)[C@H](CC(=O)[O-])[C@H](CC(=O)[O-])[C@@H]2CC(=O)[O-])cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C30H31FO8S/c1-16-2-3-18(10-19(16)11-21-8-9-26(40-21)17-4-6-20(31)7-5-17)30-24(14-29(37)38)22(12-27(33)34)23(13-28(35)36)25(15-32)39-30/h2-10,22-25,30,32H,11-15H2,1H3,(H,33,34)(H,35,36)(H,37,38)/p-3/t22-,23+,24-,25-,30+/m0/s1
InChIKeyMHBOWXOZXYYYDG-XVVHTVDDSA-K
XLogP1.15
TPSA149.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate 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,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,4S,5R)-2-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trimethyloxane
CID 58224010
[(3R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 70971388
(2S,3R,4S,6S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;formaldehyde
CID 144864989
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol
CID 118458003
(2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol
CID 144753931
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate?
The IUPAC name of 2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate (CID 163202579) is 2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate.
What is the SMILES notation for 2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate?
The canonical SMILES for 2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate is Cc1ccc([C@H]2O[C@@H](CO)[C@H](CC(=O)[O-])[C@H](CC(=O)[O-])[C@@H]2CC(=O)[O-])cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate?
The InChIKey is MHBOWXOZXYYYDG-XVVHTVDDSA-K. The full InChI is InChI=1S/C30H31FO8S/c1-16-2-3-18(10-19(16)11-21-8-9-26(40-21)17-4-6-20(31)7-5-17)30-24(14-29(37)38)22(12-27(33)34)23(13-28(35)36)25(15-32)39-30/h2-10,22-25,30,32H,11-15H2,1H3,(H,33,34)(H,35,36)(H,37,38)/p-3/t22-,23+,24-,25-,30+/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate?
2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate has a molecular weight of 567.61 g/mol, XLogP of 1.15, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R,6R)-3,5-bis(carboxylatomethyl)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-yl]acetate is sourced from PubChem (CID 163202579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).