2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol

C24H40O12 — CID 131801688

IUPAC2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESCC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13-21,25-32H,8-11H2,1-4H3/b6-5+
InChIKeyFCEJNLVNFSUDTK-AATRIKPKSA-N
MW520.57 g/mol
LogP-2.32
Rot. Bonds8

About 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol (PubChem CID 131801688) has the molecular formula C24H40O12 and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol
PubChem CID131801688
Molecular FormulaC24H40O12
Molecular Weight520.57 g/mol
Exact Mass520.25
IUPAC Name2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESCC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13-21,25-32H,8-11H2,1-4H3/b6-5+
InChIKeyFCEJNLVNFSUDTK-AATRIKPKSA-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol (CID 131801688) is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol is CC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is FCEJNLVNFSUDTK-AATRIKPKSA-N. The full InChI is InChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13-21,25-32H,8-11H2,1-4H3/b6-5+.
What are the key properties of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol 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 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 131801688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).