2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

C25H42O6 — CID 78409834

IUPAC2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
SMILESCOC(C(C)O)C(C)C1OC1(C)CC(C)C=CC=C(C)C1OC(CC(=O)O)CCC1C
InChIInChI=1S/C25H42O6/c1-15(14-25(6)24(31-25)18(4)23(29-7)19(5)26)9-8-10-16(2)22-17(3)11-12-20(30-22)13-21(27)28/h8-10,15,17-20,22-24,26H,11-14H2,1-7H3,(H,27,28)
InChIKeyISZXEMUWHQLLTC-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.36
Rot. Bonds11

About 2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid (PubChem CID 78409834) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
PubChem CID78409834
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
SMILESCOC(C(C)O)C(C)C1OC1(C)CC(C)C=CC=C(C)C1OC(CC(=O)O)CCC1C
InChIInChI=1S/C25H42O6/c1-15(14-25(6)24(31-25)18(4)23(29-7)19(5)26)9-8-10-16(2)22-17(3)11-12-20(30-22)13-21(27)28/h8-10,15,17-20,22-24,26H,11-14H2,1-7H3,(H,27,28)
InChIKeyISZXEMUWHQLLTC-UHFFFAOYSA-N
XLogP4.36
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
The IUPAC name of 2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid (CID 78409834) is 2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
The canonical SMILES for 2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid is COC(C(C)O)C(C)C1OC1(C)CC(C)C=CC=C(C)C1OC(CC(=O)O)CCC1C.
What is the InChIKey of 2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
The InChIKey is ISZXEMUWHQLLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O6/c1-15(14-25(6)24(31-25)18(4)23(29-7)19(5)26)9-8-10-16(2)22-17(3)11-12-20(30-22)13-21(27)28/h8-10,15,17-20,22-24,26H,11-14H2,1-7H3,(H,27,28).
What are the key properties of 2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid has a molecular weight of 438.61 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid is sourced from PubChem (CID 78409834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).