5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane

C18H36O10 — CID 145016589

IUPAC5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane
SMILESCC(C)C1C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C(O)C1O.CCC
InChIInChI=1S/C15H28O10.C3H8/c1-5(2)8-6(3-16)24-15(12(21)9(8)18)25-13-7(4-17)23-14(22)11(20)10(13)19;1-3-2/h5-22H,3-4H2,1-2H3;3H2,1-2H3
InChIKeySZZRGCKNISKDQO-UHFFFAOYSA-N
MW412.48 g/mol
LogP-2.07
Rot. Bonds5

About 5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane

5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane (PubChem CID 145016589) has the molecular formula C18H36O10 and a molecular weight of 412.48 g/mol. Its IUPAC name is 5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane.

Molecular Properties

Compound Name5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane
PubChem CID145016589
Molecular FormulaC18H36O10
Molecular Weight412.48 g/mol
Exact Mass412.23
IUPAC Name5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane
SMILESCC(C)C1C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C(O)C1O.CCC
InChIInChI=1S/C15H28O10.C3H8/c1-5(2)8-6(3-16)24-15(12(21)9(8)18)25-13-7(4-17)23-14(22)11(20)10(13)19;1-3-2/h5-22H,3-4H2,1-2H3;3H2,1-2H3
InChIKeySZZRGCKNISKDQO-UHFFFAOYSA-N
XLogP-2.07
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 5-2.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;propan-1-ol
CID 174826743
ethanol;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 68787195
(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156615824
(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 91851689
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156616825
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,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-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162975810
(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
(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
(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71299561

Frequently Asked Questions

What is the IUPAC name of 5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane?
The IUPAC name of 5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane (CID 145016589) is 5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane.
What is the SMILES notation for 5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane?
The canonical SMILES for 5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane is CC(C)C1C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C(O)C1O.CCC.
What is the InChIKey of 5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane?
The InChIKey is SZZRGCKNISKDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O10.C3H8/c1-5(2)8-6(3-16)24-15(12(21)9(8)18)25-13-7(4-17)23-14(22)11(20)10(13)19;1-3-2/h5-22H,3-4H2,1-2H3;3H2,1-2H3.
What are the key properties of 5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane?
5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane has a molecular weight of 412.48 g/mol, XLogP of -2.07, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol;propane is sourced from PubChem (CID 145016589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).