4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one

C28H28O7 — CID 10874437

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(CC2C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(OCc2ccccc2)c1OC
InChIInChI=1S/C28H28O7/c1-30-25-13-20(14-26(27(25)31-2)32-15-18-6-4-3-5-7-18)11-22-21(16-33-28(22)29)10-19-8-9-23-24(12-19)35-17-34-23/h3-9,12-14,21-22H,10-11,15-17H2,1-2H3
InChIKeyNAOZBPOJTCHPGX-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.59
Rot. Bonds9

About 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one

4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one (PubChem CID 10874437) has the molecular formula C28H28O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
PubChem CID10874437
Molecular FormulaC28H28O7
Molecular Weight476.53 g/mol
Exact Mass476.18
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(CC2C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(OCc2ccccc2)c1OC
InChIInChI=1S/C28H28O7/c1-30-25-13-20(14-26(27(25)31-2)32-15-18-6-4-3-5-7-18)11-22-21(16-33-28(22)29)10-19-8-9-23-24(12-19)35-17-34-23/h3-9,12-14,21-22H,10-11,15-17H2,1-2H3
InChIKeyNAOZBPOJTCHPGX-UHFFFAOYSA-N
XLogP4.59
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one
CID 10896967
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
(3R,4S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 162900594
(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71575250
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 78201091
3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 72957977
4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163046461
(3R,4R)-3,4-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
CID 11633104
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
CID 14409642
(2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162990120
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
CID 10927404

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one (CID 10874437) is 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one is COc1cc(CC2C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(OCc2ccccc2)c1OC.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is NAOZBPOJTCHPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O7/c1-30-25-13-20(14-26(27(25)31-2)32-15-18-6-4-3-5-7-18)11-22-21(16-33-28(22)29)10-19-8-9-23-24(12-19)35-17-34-23/h3-9,12-14,21-22H,10-11,15-17H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one?
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 476.53 g/mol, XLogP of 4.59, 9 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-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 10874437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).