(2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H36O8 — CID 56969009

IUPAC(2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(CO)C1=CC[C@]2(C)[C@@H](C1)[C@@](C)(O)CC[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36O8/c1-11(9-22)12-4-6-20(2)14(8-12)21(3,27)7-5-15(20)29-19-18(26)17(25)16(24)13(10-23)28-19/h4,11,13-19,22-27H,5-10H2,1-3H3/t11?,13-,14-,15-,16-,17+,18-,19+,20-,21+/m1/s1
InChIKeyPXEVRUWLGSRSMK-JLLVSMPDSA-N
MW416.51 g/mol
LogP-0.31
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56969009) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56969009
Molecular FormulaC21H36O8
Molecular Weight416.51 g/mol
Exact Mass416.24
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(CO)C1=CC[C@]2(C)[C@@H](C1)[C@@](C)(O)CC[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H36O8/c1-11(9-22)12-4-6-20(2)14(8-12)21(3,27)7-5-15(20)29-19-18(26)17(25)16(24)13(10-23)28-19/h4,11,13-19,22-27H,5-10H2,1-3H3/t11?,13-,14-,15-,16-,17+,18-,19+,20-,21+/m1/s1
InChIKeyPXEVRUWLGSRSMK-JLLVSMPDSA-N
XLogP-0.31
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(1S,6R)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 129448864
2-[(4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162990708
(3R,4S,4aR,5S)-3-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,7,8a-hexahydronaphthalen-1-one
CID 45359171
2-[[6-hydroxy-5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162955840
(2R,3R,4S,5S,6R)-2-[[(1R,3S,3aS,5aS,5bS,6S,9S,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11124977
2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14164915
(2R,3R,4S,5S,6R)-2-[[(1R,2R,4aR,5R,8S,8aS)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162910455
(3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20811356
2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162830498
(4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 66560893
(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-6b,8a,11-tris(hydroxymethyl)-4,4,6a,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72696024
1-[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 53232592

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56969009) is (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(CO)C1=CC[C@]2(C)[C@@H](C1)[C@@](C)(O)CC[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PXEVRUWLGSRSMK-JLLVSMPDSA-N. The full InChI is InChI=1S/C21H36O8/c1-11(9-22)12-4-6-20(2)14(8-12)21(3,27)7-5-15(20)29-19-18(26)17(25)16(24)13(10-23)28-19/h4,11,13-19,22-27H,5-10H2,1-3H3/t11?,13-,14-,15-,16-,17+,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 416.51 g/mol, XLogP of -0.31, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56969009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).