(3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one

C22H24O7 — CID 102136261

IUPAC(3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one
SMILESCOc1cc(C2OC(=O)[C@H](C)[C@H]2C)c(-c2ccc3c(c2)OCO3)c(OC)c1OC
InChIInChI=1S/C22H24O7/c1-11-12(2)22(23)29-19(11)14-9-17(24-3)20(25-4)21(26-5)18(14)13-6-7-15-16(8-13)28-10-27-15/h6-9,11-12,19H,10H2,1-5H3/t11-,12-,19?/m1/s1
InChIKeyBCODXKYYJNZFCJ-HICMHMTNSA-N
MW400.43 g/mol
LogP3.98
Rot. Bonds5

About (3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one

(3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one (PubChem CID 102136261) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one
PubChem CID102136261
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one
SMILESCOc1cc(C2OC(=O)[C@H](C)[C@H]2C)c(-c2ccc3c(c2)OCO3)c(OC)c1OC
InChIInChI=1S/C22H24O7/c1-11-12(2)22(23)29-19(11)14-9-17(24-3)20(25-4)21(26-5)18(14)13-6-7-15-16(8-13)28-10-27-15/h6-9,11-12,19H,10H2,1-5H3/t11-,12-,19?/m1/s1
InChIKeyBCODXKYYJNZFCJ-HICMHMTNSA-N
XLogP3.98
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-5-(2-bromo-3,4,5-trimethoxyphenyl)-3,4-dimethyloxolan-2-one
CID 135079080
4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 54329762
(1R,17R,18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98263767
(1R,17R,18R,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98394392
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529965
4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 11122050
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
15,16,17-trimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
CID 85266829
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
CID 90317230
2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one
CID 18372889
2-methoxy-4-[2,3,4-trimethoxy-6-(5-methoxy-3,4-dimethyloxolan-2-yl)phenyl]phenol
CID 162887824

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one?
The IUPAC name of (3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one (CID 102136261) is (3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one.
What is the SMILES notation for (3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one?
The canonical SMILES for (3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one is COc1cc(C2OC(=O)[C@H](C)[C@H]2C)c(-c2ccc3c(c2)OCO3)c(OC)c1OC.
What is the InChIKey of (3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one?
The InChIKey is BCODXKYYJNZFCJ-HICMHMTNSA-N. The full InChI is InChI=1S/C22H24O7/c1-11-12(2)22(23)29-19(11)14-9-17(24-3)20(25-4)21(26-5)18(14)13-6-7-15-16(8-13)28-10-27-15/h6-9,11-12,19H,10H2,1-5H3/t11-,12-,19?/m1/s1.
What are the key properties of (3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one?
(3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one has a molecular weight of 400.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one is sourced from PubChem (CID 102136261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).