(2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol

C27H34O12 — CID 90441538

IUPAC(2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol
SMILESC[C@@]1(O)[C@@H](Oc2ccc(-c3ccc4c(c3)CC[C@]3(O4)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H34O12/c1-26(35)23(33)21(31)18(11-28)37-25(26)36-16-5-2-13(3-6-16)14-4-7-17-15(10-14)8-9-27(38-17)24(34)22(32)20(30)19(12-29)39-27/h2-7,10,18-25,28-35H,8-9,11-12H2,1H3/t18-,19-,20-,21-,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyXJPNNHSYPXZEBB-YYINZEDASA-N
MW550.56 g/mol
LogP-1.58
Rot. Bonds5

About (2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol

(2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol (PubChem CID 90441538) has the molecular formula C27H34O12 and a molecular weight of 550.56 g/mol. Its IUPAC name is (2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol
PubChem CID90441538
Molecular FormulaC27H34O12
Molecular Weight550.56 g/mol
Exact Mass550.21
IUPAC Name(2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol
SMILESC[C@@]1(O)[C@@H](Oc2ccc(-c3ccc4c(c3)CC[C@]3(O4)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H34O12/c1-26(35)23(33)21(31)18(11-28)37-25(26)36-16-5-2-13(3-6-16)14-4-7-17-15(10-14)8-9-27(38-17)24(34)22(32)20(30)19(12-29)39-27/h2-7,10,18-25,28-35H,8-9,11-12H2,1H3/t18-,19-,20-,21-,22+,23+,24+,25+,26+,27+/m1/s1
InChIKeyXJPNNHSYPXZEBB-YYINZEDASA-N
XLogP-1.58
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 5-1.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bimosiamose
CID 9811353
Mulberroside A
CID 6443484
Sergliflozin Etabonate
CID 9824918
Medicarpin 3-O-glucoside
CID 23724664
Medicocarpin
CID 44257429
Lusitanicoside
CID 442799
Catechin 7-glucoside
CID 14282767
Catechin 5-glucoside
CID 14345560
Sergliflozin
CID 10177526
Biphenyl-4-Yl Alpha-D-Mannopyranoside
CID 46838077
(+)-catechin 7-O-beta-D-xyloside
CID 73533
2-(4-methoxyphenyl)ethyl 6-O-a-L-arabinopyranosyl-b-D-glucopyranoside
CID 16127386

Frequently Asked Questions

What is the IUPAC name of (2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol?
The IUPAC name of (2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol (CID 90441538) is (2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol is C[C@@]1(O)[C@@H](Oc2ccc(-c3ccc4c(c3)CC[C@]3(O4)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol?
The InChIKey is XJPNNHSYPXZEBB-YYINZEDASA-N. The full InChI is InChI=1S/C27H34O12/c1-26(35)23(33)21(31)18(11-28)37-25(26)36-16-5-2-13(3-6-16)14-4-7-17-15(10-14)8-9-27(38-17)24(34)22(32)20(30)19(12-29)39-27/h2-7,10,18-25,28-35H,8-9,11-12H2,1H3/t18-,19-,20-,21-,22+,23+,24+,25+,26+,27+/m1/s1.
What are the key properties of (2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol?
(2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol has a molecular weight of 550.56 g/mol, XLogP of -1.58, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3'S,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]spiro[3,4-dihydrochromene-2,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 90441538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).