1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol

C19H32O5 — CID 58908082

IUPAC1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol
SMILESCC12CCC(COCC(O)COCC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C19H32O5/c1-18-5-3-13(7-16(18)23-18)9-21-11-15(20)12-22-10-14-4-6-19(2)17(8-14)24-19/h13-17,20H,3-12H2,1-2H3
InChIKeyJVSSKDZVQWOXGC-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.30
Rot. Bonds8

About 1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol

1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol (PubChem CID 58908082) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol
PubChem CID58908082
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol
SMILESCC12CCC(COCC(O)COCC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C19H32O5/c1-18-5-3-13(7-16(18)23-18)9-21-11-15(20)12-22-10-14-4-6-19(2)17(8-14)24-19/h13-17,20H,3-12H2,1-2H3
InChIKeyJVSSKDZVQWOXGC-UHFFFAOYSA-N
XLogP2.30
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol?
The IUPAC name of 1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol (CID 58908082) is 1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol?
The canonical SMILES for 1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol is CC12CCC(COCC(O)COCC3CCC4(C)OC4C3)CC1O2.
What is the InChIKey of 1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol?
The InChIKey is JVSSKDZVQWOXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-18-5-3-13(7-16(18)23-18)9-21-11-15(20)12-22-10-14-4-6-19(2)17(8-14)24-19/h13-17,20H,3-12H2,1-2H3.
What are the key properties of 1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol?
1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol has a molecular weight of 340.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propan-2-ol is sourced from PubChem (CID 58908082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).