(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C29H44O12 — CID 110144310

IUPAC(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc2c(c1)[C@@]1(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(C)(C)[C@H]1CO2
InChIInChI=1S/C29H44O12/c1-13-5-6-15-14(9-13)29(4)8-7-19(28(2,3)18(29)12-37-15)40-26-24(36)22(34)25(17(11-31)39-26)41-27-23(35)21(33)20(32)16(10-30)38-27/h5-6,9,16-27,30-36H,7-8,10-12H2,1-4H3/t16-,17-,18-,19+,20-,21+,22-,23-,24-,25-,26+,27-,29-/m1/s1
InChIKeyOIIWJYQAMJIGQL-KNNYLRDWSA-N
MW584.66 g/mol
LogP-0.91
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 110144310) has the molecular formula C29H44O12 and a molecular weight of 584.66 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID110144310
Molecular FormulaC29H44O12
Molecular Weight584.66 g/mol
Exact Mass584.28
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc2c(c1)[C@@]1(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(C)(C)[C@H]1CO2
InChIInChI=1S/C29H44O12/c1-13-5-6-15-14(9-13)29(4)8-7-19(28(2,3)18(29)12-37-15)40-26-24(36)22(34)25(17(11-31)39-26)41-27-23(35)21(33)20(32)16(10-30)38-27/h5-6,9,16-27,30-36H,7-8,10-12H2,1-4H3/t16-,17-,18-,19+,20-,21+,22-,23-,24-,25-,26+,27-,29-/m1/s1
InChIKeyOIIWJYQAMJIGQL-KNNYLRDWSA-N
XLogP-0.91
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 5-0.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)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

(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58061940
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;molecular nitrogen
CID 141034044
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;molecular nitrogen
CID 165390513
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 98148766
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91860101
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 11908385
(2R,3S,4R,5R,6S)-2-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124916944
2-(hydroxy(113C)methyl)-6-[4,5,6-trihydroxy-2-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
CID 169435878
(3S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91290100
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 124904106
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131769789

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 110144310) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc2c(c1)[C@@]1(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(C)(C)[C@H]1CO2.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OIIWJYQAMJIGQL-KNNYLRDWSA-N. The full InChI is InChI=1S/C29H44O12/c1-13-5-6-15-14(9-13)29(4)8-7-19(28(2,3)18(29)12-37-15)40-26-24(36)22(34)25(17(11-31)39-26)41-27-23(35)21(33)20(32)16(10-30)38-27/h5-6,9,16-27,30-36H,7-8,10-12H2,1-4H3/t16-,17-,18-,19+,20-,21+,22-,23-,24-,25-,26+,27-,29-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 584.66 g/mol, XLogP of -0.91, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 110144310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).