[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C30H48O9 — CID 89347831

IUPAC[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCC(CCC(C)(C)O)C(=O)OCC(C)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C30H48O9/c1-7-19(8-11-27(2,3)34)24(31)35-16-28(4,17-36-25(32)20-9-12-29(5)22(14-20)38-29)18-37-26(33)21-10-13-30(6)23(15-21)39-30/h19-23,34H,7-18H2,1-6H3
InChIKeyKUTYMIAFCSZLDG-UHFFFAOYSA-N
MW552.71 g/mol
LogP4.11
Rot. Bonds13

About [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 89347831) has the molecular formula C30H48O9 and a molecular weight of 552.71 g/mol. Its IUPAC name is [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID89347831
Molecular FormulaC30H48O9
Molecular Weight552.71 g/mol
Exact Mass552.33
IUPAC Name[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCC(CCC(C)(C)O)C(=O)OCC(C)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C30H48O9/c1-7-19(8-11-27(2,3)34)24(31)35-16-28(4,17-36-25(32)20-9-12-29(5)22(14-20)38-29)18-37-26(33)21-10-13-30(6)23(15-21)39-30/h19-23,34H,7-18H2,1-6H3
InChIKeyKUTYMIAFCSZLDG-UHFFFAOYSA-N
XLogP4.11
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 89347831) is [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCC(CCC(C)(C)O)C(=O)OCC(C)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1.
What is the InChIKey of [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is KUTYMIAFCSZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O9/c1-7-19(8-11-27(2,3)34)24(31)35-16-28(4,17-36-25(32)20-9-12-29(5)22(14-20)38-29)18-37-26(33)21-10-13-30(6)23(15-21)39-30/h19-23,34H,7-18H2,1-6H3.
What are the key properties of [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 552.71 g/mol, XLogP of 4.11, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 89347831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).