4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one

C34H32O7 — CID 10896967

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one
SMILES[2H]C([2H])([2H])Oc1cc(CC2C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C34H32O7/c1-36-31-17-26(15-28-27(21-39-34(28)35)14-25-12-13-29-30(16-25)41-22-40-29)18-32(37-19-23-8-4-2-5-9-23)33(31)38-20-24-10-6-3-7-11-24/h2-13,16-18,27-28H,14-15,19-22H2,1H3/i1D3
InChIKeyPIUQAFNVSQATON-FIBGUPNXSA-N
MW555.64 g/mol
LogP6.16
Rot. Bonds12

About 4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one

4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one (PubChem CID 10896967) has the molecular formula C34H32O7 and a molecular weight of 555.64 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one
PubChem CID10896967
Molecular FormulaC34H32O7
Molecular Weight555.64 g/mol
Exact Mass555.23
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one
SMILES[2H]C([2H])([2H])Oc1cc(CC2C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C34H32O7/c1-36-31-17-26(15-28-27(21-39-34(28)35)14-25-12-13-29-30(16-25)41-22-40-29)18-32(37-19-23-8-4-2-5-9-23)33(31)38-20-24-10-6-3-7-11-24/h2-13,16-18,27-28H,14-15,19-22H2,1H3/i1D3
InChIKeyPIUQAFNVSQATON-FIBGUPNXSA-N
XLogP6.16
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one (CID 10896967) is 4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one is [2H]C([2H])([2H])Oc1cc(CC2C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one?
The InChIKey is PIUQAFNVSQATON-FIBGUPNXSA-N. The full InChI is InChI=1S/C34H32O7/c1-36-31-17-26(15-28-27(21-39-34(28)35)14-25-12-13-29-30(16-25)41-22-40-29)18-32(37-19-23-8-4-2-5-9-23)33(31)38-20-24-10-6-3-7-11-24/h2-13,16-18,27-28H,14-15,19-22H2,1H3/i1D3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one?
4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one has a molecular weight of 555.64 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one is sourced from PubChem (CID 10896967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).