(2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H30O7 — CID 162929841

IUPAC(2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC12CCC[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]1[C@H](O)C[C@]23C
InChIInChI=1S/C18H30O7/c1-16-4-3-5-18(6-9(16)10(20)7-17(16,18)2)25-15-14(23)13(22)12(21)11(8-19)24-15/h9-15,19-23H,3-8H2,1-2H3/t9-,10+,11+,12+,13-,14+,15-,16?,17+,18-/m0/s1
InChIKeyPBJBQXPGXUFNNL-NJCUNGDESA-N
MW358.43 g/mol
LogP-0.48
Rot. Bonds3

About (2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162929841) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162929841
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC12CCC[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]1[C@H](O)C[C@]23C
InChIInChI=1S/C18H30O7/c1-16-4-3-5-18(6-9(16)10(20)7-17(16,18)2)25-15-14(23)13(22)12(21)11(8-19)24-15/h9-15,19-23H,3-8H2,1-2H3/t9-,10+,11+,12+,13-,14+,15-,16?,17+,18-/m0/s1
InChIKeyPBJBQXPGXUFNNL-NJCUNGDESA-N
XLogP-0.48
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

2-[(9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162929840
(1S,2R,3S)-2,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentane-1-carbonitrile
CID 101182024
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(2S,3R,4S,5S,6R)-2-[[(1S,2S,4aR,6R,7S,8aR)-2,6-dihydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163158829
(2R,3S,4S,5R)-2-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 10154424
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162929841) is (2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC12CCC[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]1[C@H](O)C[C@]23C.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PBJBQXPGXUFNNL-NJCUNGDESA-N. The full InChI is InChI=1S/C18H30O7/c1-16-4-3-5-18(6-9(16)10(20)7-17(16,18)2)25-15-14(23)13(22)12(21)11(8-19)24-15/h9-15,19-23H,3-8H2,1-2H3/t9-,10+,11+,12+,13-,14+,15-,16?,17+,18-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 358.43 g/mol, XLogP of -0.48, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(1R,2S,6S,8R,9R)-9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162929841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).