1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol

C33H60O7 — CID 23530382

IUPAC1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol
SMILESCC(C)(OCC(O)COC(C)(C)C1CCC(C(C)(C)OCC2CO2)CC1)C1CCC(C(C)(C)OCC2CO2)CC1
InChIInChI=1S/C33H60O7/c1-30(2,23-9-13-25(14-10-23)32(5,6)39-21-28-19-35-28)37-17-27(34)18-38-31(3,4)24-11-15-26(16-12-24)33(7,8)40-22-29-20-36-29/h23-29,34H,9-22H2,1-8H3
InChIKeyLSZMBTLDQJVLDA-UHFFFAOYSA-N
MW568.84 g/mol
LogP5.94
Rot. Bonds16

About 1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol

1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol (PubChem CID 23530382) has the molecular formula C33H60O7 and a molecular weight of 568.84 g/mol. Its IUPAC name is 1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol
PubChem CID23530382
Molecular FormulaC33H60O7
Molecular Weight568.84 g/mol
Exact Mass568.43
IUPAC Name1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol
SMILESCC(C)(OCC(O)COC(C)(C)C1CCC(C(C)(C)OCC2CO2)CC1)C1CCC(C(C)(C)OCC2CO2)CC1
InChIInChI=1S/C33H60O7/c1-30(2,23-9-13-25(14-10-23)32(5,6)39-21-28-19-35-28)37-17-27(34)18-38-31(3,4)24-11-15-26(16-12-24)33(7,8)40-22-29-20-36-29/h23-29,34H,9-22H2,1-8H3
InChIKeyLSZMBTLDQJVLDA-UHFFFAOYSA-N
XLogP5.94
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol?
The IUPAC name of 1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol (CID 23530382) is 1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol?
The canonical SMILES for 1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol is CC(C)(OCC(O)COC(C)(C)C1CCC(C(C)(C)OCC2CO2)CC1)C1CCC(C(C)(C)OCC2CO2)CC1.
What is the InChIKey of 1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol?
The InChIKey is LSZMBTLDQJVLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O7/c1-30(2,23-9-13-25(14-10-23)32(5,6)39-21-28-19-35-28)37-17-27(34)18-38-31(3,4)24-11-15-26(16-12-24)33(7,8)40-22-29-20-36-29/h23-29,34H,9-22H2,1-8H3.
What are the key properties of 1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol?
1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol has a molecular weight of 568.84 g/mol, XLogP of 5.94, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]cyclohexyl]propan-2-yloxy]propan-2-ol is sourced from PubChem (CID 23530382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).