2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C27H46O10 — CID 14060449

IUPAC2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C27H46O10/c1-7-27(6,13-9-12-16(4)11-8-10-15(2)3)37-26-24(22(32)20(30)18(14-28)35-26)36-25-23(33)21(31)19(29)17(5)34-25/h7,10,12,17-26,28-33H,1,8-9,11,13-14H2,2-6H3/b16-12+
InChIKeyATWXTQLIHDYQCP-FOWTUZBSSA-N
MW530.66 g/mol
LogP1.07
Rot. Bonds12

About 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 14060449) has the molecular formula C27H46O10 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID14060449
Molecular FormulaC27H46O10
Molecular Weight530.66 g/mol
Exact Mass530.31
IUPAC Name2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C27H46O10/c1-7-27(6,13-9-12-16(4)11-8-10-15(2)3)37-26-24(22(32)20(30)18(14-28)35-26)36-25-23(33)21(31)19(29)17(5)34-25/h7,10,12,17-26,28-33H,1,8-9,11,13-14H2,2-6H3/b16-12+
InChIKeyATWXTQLIHDYQCP-FOWTUZBSSA-N
XLogP1.07
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 51.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 14060449) is 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C=CC(C)(CC/C=C(\C)CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O.
What is the InChIKey of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is ATWXTQLIHDYQCP-FOWTUZBSSA-N. The full InChI is InChI=1S/C27H46O10/c1-7-27(6,13-9-12-16(4)11-8-10-15(2)3)37-26-24(22(32)20(30)18(14-28)35-26)36-25-23(33)21(31)19(29)17(5)34-25/h7,10,12,17-26,28-33H,1,8-9,11,13-14H2,2-6H3/b16-12+.
What are the key properties of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 530.66 g/mol, XLogP of 1.07, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 14060449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).