(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H35ClO13 — CID 156613985

IUPAC(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](c3ccc(Cl)c(Cc4ccc(O[C@H]5CCOC5)cc4)c3)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H35ClO13/c30-18-6-3-14(10-15(18)9-13-1-4-16(5-2-13)40-17-7-8-39-12-17)25-24(36)26(20(32)19(11-31)41-25)42-29-23(35)21(33)22(34)27(43-29)28(37)38/h1-6,10,17,19-27,29,31-36H,7-9,11-12H2,(H,37,38)/t17-,19+,20+,21-,22-,23+,24-,25-,26-,27-,29+/m0/s1
InChIKeyBQXKIDMRXJXROR-MFDKXCQCSA-N
MW627.04 g/mol
LogP-0.47
Rot. Bonds9

About (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 156613985) has the molecular formula C29H35ClO13 and a molecular weight of 627.04 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID156613985
Molecular FormulaC29H35ClO13
Molecular Weight627.04 g/mol
Exact Mass626.18
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](c3ccc(Cl)c(Cc4ccc(O[C@H]5CCOC5)cc4)c3)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H35ClO13/c30-18-6-3-14(10-15(18)9-13-1-4-16(5-2-13)40-17-7-8-39-12-17)25-24(36)26(20(32)19(11-31)41-25)42-29-23(35)21(33)22(34)27(43-29)28(37)38/h1-6,10,17,19-27,29,31-36H,7-9,11-12H2,(H,37,38)/t17-,19+,20+,21-,22-,23+,24-,25-,26-,27-,29+/m0/s1
InChIKeyBQXKIDMRXJXROR-MFDKXCQCSA-N
XLogP-0.47
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.04
LogP ≤ 5-0.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 169433012
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid
CID 164575414
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid;hydrochloride
CID 164575413
2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 118457957
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 71085530
2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 73065509
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-iodo-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxane-3,4,5-triol
CID 151697058
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate
CID 155346407

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 156613985) is (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](c3ccc(Cl)c(Cc4ccc(O[C@H]5CCOC5)cc4)c3)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is BQXKIDMRXJXROR-MFDKXCQCSA-N. The full InChI is InChI=1S/C29H35ClO13/c30-18-6-3-14(10-15(18)9-13-1-4-16(5-2-13)40-17-7-8-39-12-17)25-24(36)26(20(32)19(11-31)41-25)42-29-23(35)21(33)22(34)27(43-29)28(37)38/h1-6,10,17,19-27,29,31-36H,7-9,11-12H2,(H,37,38)/t17-,19+,20+,21-,22-,23+,24-,25-,26-,27-,29+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 627.04 g/mol, XLogP of -0.47, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156613985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).