(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H16O7 — CID 8840323

IUPAC(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)[C@@H]2COc3ccccc3O2)c(OC)c1
InChIInChI=1S/C18H16O7/c1-21-15-9-11(17(19)22-2)7-8-14(15)25-18(20)16-10-23-12-5-3-4-6-13(12)24-16/h3-9,16H,10H2,1-2H3/t16-/m0/s1
InChIKeyNXDSZOPJAKECHQ-INIZCTEOSA-N
MW344.32 g/mol
LogP2.23
Rot. Bonds4

About (2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 8840323) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is (2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID8840323
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)[C@@H]2COc3ccccc3O2)c(OC)c1
InChIInChI=1S/C18H16O7/c1-21-15-9-11(17(19)22-2)7-8-14(15)25-18(20)16-10-23-12-5-3-4-6-13(12)24-16/h3-9,16H,10H2,1-2H3/t16-/m0/s1
InChIKeyNXDSZOPJAKECHQ-INIZCTEOSA-N
XLogP2.23
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate 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

methyl 4-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoate
CID 55326116
(2-methoxy-4-methoxycarbonylphenyl) 9H-xanthene-9-carboxylate
CID 8840283
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 1090616
dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 2998842
N'-(3-methoxy-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46671173
[2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2448069
(3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94798691
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7741127
(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92677021
(5-chloro-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 65351116

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 8840323) is (2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for (2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for (2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is COC(=O)c1ccc(OC(=O)[C@@H]2COc3ccccc3O2)c(OC)c1.
What is the InChIKey of (2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is NXDSZOPJAKECHQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16O7/c1-21-15-9-11(17(19)22-2)7-8-14(15)25-18(20)16-10-23-12-5-3-4-6-13(12)24-16/h3-9,16H,10H2,1-2H3/t16-/m0/s1.
What are the key properties of (2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 344.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 8840323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).