1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate

C32H50O14 — CID 123694150

IUPAC1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC(CCC=C(C)CCC=C(C)C)=CCC1C(=O)OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C32H50O14/c1-17(2)7-5-8-18(3)9-6-10-19-11-12-20(21(13-19)29(40)42-4)30(41)43-15-23-24(35)26(37)27(38)31(44-23)46-32(16-34)28(39)25(36)22(14-33)45-32/h7,9,11,20-28,31,33-39H,5-6,8,10,12-16H2,1-4H3
InChIKeyFRJLABOKKVHOAM-UHFFFAOYSA-N
MW658.74 g/mol
LogP-0.25
Rot. Bonds14

About 1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate

1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 123694150) has the molecular formula C32H50O14 and a molecular weight of 658.74 g/mol. Its IUPAC name is 1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate
PubChem CID123694150
Molecular FormulaC32H50O14
Molecular Weight658.74 g/mol
Exact Mass658.32
IUPAC Name1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC(CCC=C(C)CCC=C(C)C)=CCC1C(=O)OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C32H50O14/c1-17(2)7-5-8-18(3)9-6-10-19-11-12-20(21(13-19)29(40)42-4)30(41)43-15-23-24(35)26(37)27(38)31(44-23)46-32(16-34)28(39)25(36)22(14-33)45-32/h7,9,11,20-28,31,33-39H,5-6,8,10,12-16H2,1-4H3
InChIKeyFRJLABOKKVHOAM-UHFFFAOYSA-N
XLogP-0.25
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 5-0.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate with MolForge

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Related Compounds

Sucrose Oleate
CID 6438037
Raffinose Oleate
CID 86741041
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, (Z)-9-octadecenoate
CID 6452701
alpha,alpha'-Trehalose 6-mycolate
CID 44176383
Mgdg-O
CID 5497154
Sonchuside A
CID 101702520
(4R)-4-[(3R)-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 156010154
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, (Z,Z)-9,12-octadecadienoate
CID 6453341
6-O-Oleuropeoylsucrose
CID 131752310
L-idopyranose 6-monomycolate
CID 5288450
(3R,3aS,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 133053845
(5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid
CID 118717552

Frequently Asked Questions

What is the IUPAC name of 1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate (CID 123694150) is 1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate is COC(=O)C1CC(CCC=C(C)CCC=C(C)C)=CCC1C(=O)OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is FRJLABOKKVHOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O14/c1-17(2)7-5-8-18(3)9-6-10-19-11-12-20(21(13-19)29(40)42-4)30(41)43-15-23-24(35)26(37)27(38)31(44-23)46-32(16-34)28(39)25(36)22(14-33)45-32/h7,9,11,20-28,31,33-39H,5-6,8,10,12-16H2,1-4H3.
What are the key properties of 1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate?
1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 658.74 g/mol, XLogP of -0.25, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2-O-methyl 4-(4,8-dimethylnona-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 123694150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).