benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate

C34H26O7 — CID 5273778

IUPACbenzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1COCc1ccccc1)OCO3
InChIInChI=1S/C34H26O7/c35-34(37-18-23-9-5-2-6-10-23)26-15-24-12-14-29-33(41-21-39-29)32(24)31(25-11-13-28-30(16-25)40-20-38-28)27(26)19-36-17-22-7-3-1-4-8-22/h1-16H,17-21H2
InChIKeyOQUJZDCRHINFQI-UHFFFAOYSA-N
MW546.58 g/mol
LogP7.04
Rot. Bonds8

About benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate

benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate (PubChem CID 5273778) has the molecular formula C34H26O7 and a molecular weight of 546.58 g/mol. Its IUPAC name is benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate.

Molecular Properties

Compound Namebenzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
PubChem CID5273778
Molecular FormulaC34H26O7
Molecular Weight546.58 g/mol
Exact Mass546.17
IUPAC Namebenzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1COCc1ccccc1)OCO3
InChIInChI=1S/C34H26O7/c35-34(37-18-23-9-5-2-6-10-23)26-15-24-12-14-29-33(41-21-39-29)32(24)31(25-11-13-28-30(16-25)40-20-38-28)27(26)19-36-17-22-7-3-1-4-8-22/h1-16H,17-21H2
InChIKeyOQUJZDCRHINFQI-UHFFFAOYSA-N
XLogP7.04
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate?
The IUPAC name of benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate (CID 5273778) is benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate.
What is the SMILES notation for benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate?
The canonical SMILES for benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate is O=C(OCc1ccccc1)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1COCc1ccccc1)OCO3.
What is the InChIKey of benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate?
The InChIKey is OQUJZDCRHINFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O7/c35-34(37-18-23-9-5-2-6-10-23)26-15-24-12-14-29-33(41-21-39-29)32(24)31(25-11-13-28-30(16-25)40-20-38-28)27(26)19-36-17-22-7-3-1-4-8-22/h1-16H,17-21H2.
What are the key properties of benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate?
benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate has a molecular weight of 546.58 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate is sourced from PubChem (CID 5273778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).