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

C18H30O7 — CID 162929840

IUPAC2-[(9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC12CCCC3(OC4OC(CO)C(O)C(O)C4O)CC1C(O)CC32C
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
InChIKeyPBJBQXPGXUFNNL-UHFFFAOYSA-N
MW358.43 g/mol
LogP-0.48
Rot. Bonds3

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

2-[(9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162929840) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[(9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162929840
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name2-[(9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC12CCCC3(OC4OC(CO)C(O)C(O)C4O)CC1C(O)CC32C
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
InChIKeyPBJBQXPGXUFNNL-UHFFFAOYSA-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 2-[(9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl)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

(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
(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
(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
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(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,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139

Frequently Asked Questions

What is the IUPAC name of 2-[(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 2-[(9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162929840) is 2-[(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 2-[(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 2-[(9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC12CCCC3(OC4OC(CO)C(O)C(O)C4O)CC1C(O)CC32C.
What is the InChIKey of 2-[(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-UHFFFAOYSA-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.
What are the key properties of 2-[(9-hydroxy-1,2-dimethyl-6-tricyclo[4.4.0.02,8]decanyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(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 2-[(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 162929840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).