5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol

C24H40O12 — CID 162848305

IUPAC5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(C)(C)CC(O)C1O
InChIInChI=1S/C24H40O12/c1-11(5-6-13-12(2)16(28)14(27)7-23(13,3)4)34-21-19(18(30)17(29)15(8-25)35-21)36-22-20(31)24(32,9-26)10-33-22/h5-6,11,14-22,25-32H,7-10H2,1-4H3
InChIKeyUVNWUTOIBBOFBU-UHFFFAOYSA-N
MW520.57 g/mol
LogP-2.32
Rot. Bonds8

About 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol

5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 162848305) has the molecular formula C24H40O12 and a molecular weight of 520.57 g/mol. Its IUPAC name is 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID162848305
Molecular FormulaC24H40O12
Molecular Weight520.57 g/mol
Exact Mass520.25
IUPAC Name5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(C)(C)CC(O)C1O
InChIInChI=1S/C24H40O12/c1-11(5-6-13-12(2)16(28)14(27)7-23(13,3)4)34-21-19(18(30)17(29)15(8-25)35-21)36-22-20(31)24(32,9-26)10-33-22/h5-6,11,14-22,25-32H,7-10H2,1-4H3
InChIKeyUVNWUTOIBBOFBU-UHFFFAOYSA-N
XLogP-2.32
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 5-2.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11292179
4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 51136515
(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 11799683
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162998059
(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one
CID 162888188
(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4-diol
CID 10668916
(2R,3S,4S,5R,6S)-5-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4-diol
CID 163172826
4-[(E)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 102003016
(6S)-6-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-3-en-1-one
CID 162989354
(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 101357666
4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 75996015
methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate
CID 163012132

Frequently Asked Questions

What is the IUPAC name of 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol (CID 162848305) is 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol is CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(C)(C)CC(O)C1O.
What is the InChIKey of 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is UVNWUTOIBBOFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O12/c1-11(5-6-13-12(2)16(28)14(27)7-23(13,3)4)34-21-19(18(30)17(29)15(8-25)35-21)36-22-20(31)24(32,9-26)10-33-22/h5-6,11,14-22,25-32H,7-10H2,1-4H3.
What are the key properties of 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol?
5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 520.57 g/mol, XLogP of -2.32, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yloxy]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 162848305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).