2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol

C16H24O8 — CID 85146467

IUPAC2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol
SMILESCC1CC=C2C(CO)=COC(OC3OC(CO)C(O)C(O)C3O)C21
InChIInChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h3,6-7,10-21H,2,4-5H2,1H3
InChIKeyGAOVFWZRKCJHNW-UHFFFAOYSA-N
MW344.36 g/mol
LogP-1.38
Rot. Bonds4

About 2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol (PubChem CID 85146467) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol
PubChem CID85146467
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol
SMILESCC1CC=C2C(CO)=COC(OC3OC(CO)C(O)C(O)C3O)C21
InChIInChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h3,6-7,10-21H,2,4-5H2,1H3
InChIKeyGAOVFWZRKCJHNW-UHFFFAOYSA-N
XLogP-1.38
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 171779238
7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde
CID 163077954
(2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-4-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163098964
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(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
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(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
6-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 72757252
(1R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 163094817

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol (CID 85146467) is 2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol is CC1CC=C2C(CO)=COC(OC3OC(CO)C(O)C(O)C3O)C21.
What is the InChIKey of 2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol?
The InChIKey is GAOVFWZRKCJHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h3,6-7,10-21H,2,4-5H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol has a molecular weight of 344.36 g/mol, XLogP of -1.38, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-7-methyl-1,6,7,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 85146467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).