(2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C25H31ClO9 — CID 171034950

IUPAC(2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCOC(c1ccc(OC2CCOC2)cc1)c1cc([C@]2(OC)OC(CO)C(O)C(O)C2O)ccc1Cl
InChIInChI=1S/C25H31ClO9/c1-31-23(14-3-6-16(7-4-14)34-17-9-10-33-13-17)18-11-15(5-8-19(18)26)25(32-2)24(30)22(29)21(28)20(12-27)35-25/h3-8,11,17,20-24,27-30H,9-10,12-13H2,1-2H3/t17?,20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyALHRRVVDXXVLIV-CSFNZVMLSA-N
MW510.97 g/mol
LogP1.52
Rot. Bonds8

About (2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

(2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 171034950) has the molecular formula C25H31ClO9 and a molecular weight of 510.97 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
PubChem CID171034950
Molecular FormulaC25H31ClO9
Molecular Weight510.97 g/mol
Exact Mass510.17
IUPAC Name(2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCOC(c1ccc(OC2CCOC2)cc1)c1cc([C@]2(OC)OC(CO)C(O)C(O)C2O)ccc1Cl
InChIInChI=1S/C25H31ClO9/c1-31-23(14-3-6-16(7-4-14)34-17-9-10-33-13-17)18-11-15(5-8-19(18)26)25(32-2)24(30)22(29)21(28)20(12-27)35-25/h3-8,11,17,20-24,27-30H,9-10,12-13H2,1-2H3/t17?,20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyALHRRVVDXXVLIV-CSFNZVMLSA-N
XLogP1.52
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.97
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[2-chloro-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]phenyl]-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone
CID 130355016
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 58452231
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134256543
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)-propan-2-yloxymethyl]phenyl]-6-(hydroxymethyl)-2-propan-2-yloxyoxane-3,4,5-triol
CID 134256507
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90127754
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134331209
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
CID 91013258
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 11597448
(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]-trimethylsilyloxymethyl]phenyl]-6-[2-[ethyl(oxo)silyl]ethyl]-5-[[ethyl(oxo)silyl]methyl]-3,4-bis(trimethylsilyloxy)oxan-2-ol
CID 153487285
2-[4-chloro-3-[(4-ethoxyphenyl)-dihydroxymethyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90877256
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 171034950) is (2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is COC(c1ccc(OC2CCOC2)cc1)c1cc([C@]2(OC)OC(CO)C(O)C(O)C2O)ccc1Cl.
What is the InChIKey of (2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The InChIKey is ALHRRVVDXXVLIV-CSFNZVMLSA-N. The full InChI is InChI=1S/C25H31ClO9/c1-31-23(14-3-6-16(7-4-14)34-17-9-10-33-13-17)18-11-15(5-8-19(18)26)25(32-2)24(30)22(29)21(28)20(12-27)35-25/h3-8,11,17,20-24,27-30H,9-10,12-13H2,1-2H3/t17?,20?,21?,22?,23?,24?,25-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
(2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 510.97 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-3-[methoxy-[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 171034950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).