(4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one

C15H18O7 — CID 101074715

IUPAC(4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one
SMILESCOCO[C@H](c1cc2c(cc1OC)OCO2)[C@H]1COC(=O)C1
InChIInChI=1S/C15H18O7/c1-17-7-22-15(9-3-14(16)19-6-9)10-4-12-13(21-8-20-12)5-11(10)18-2/h4-5,9,15H,3,6-8H2,1-2H3/t9-,15+/m1/s1
InChIKeyACSPMUAUASLOSQ-PSLIRLAXSA-N
MW310.30 g/mol
LogP1.65
Rot. Bonds6

About (4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one

(4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one (PubChem CID 101074715) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one.

Molecular Properties

Compound Name(4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one
PubChem CID101074715
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one
SMILESCOCO[C@H](c1cc2c(cc1OC)OCO2)[C@H]1COC(=O)C1
InChIInChI=1S/C15H18O7/c1-17-7-22-15(9-3-14(16)19-6-9)10-4-12-13(21-8-20-12)5-11(10)18-2/h4-5,9,15H,3,6-8H2,1-2H3/t9-,15+/m1/s1
InChIKeyACSPMUAUASLOSQ-PSLIRLAXSA-N
XLogP1.65
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
(4S)-4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]oxolan-2-one
CID 163601574
(4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one
CID 101038583
(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 10966911
[(2R,4S)-4,5-dihydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]pentyl] 2,2-dimethylpropanoate
CID 11350848
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117344835
5-methoxy-6-methylsulfanyl-1,3-benzodioxole
CID 123594562
3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one
CID 10762568
[(2R,4S)-4-hydroxy-2-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]-5-trityloxypentyl] 2,2-dimethylpropanoate
CID 101074714
6-[1-(2,4,6-trimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151936
1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one
CID 132988636
(8S)-8-(2,5-dimethoxy-4-propan-2-ylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 7393672

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one?
The IUPAC name of (4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one (CID 101074715) is (4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one.
What is the SMILES notation for (4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one?
The canonical SMILES for (4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one is COCO[C@H](c1cc2c(cc1OC)OCO2)[C@H]1COC(=O)C1.
What is the InChIKey of (4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one?
The InChIKey is ACSPMUAUASLOSQ-PSLIRLAXSA-N. The full InChI is InChI=1S/C15H18O7/c1-17-7-22-15(9-3-14(16)19-6-9)10-4-12-13(21-8-20-12)5-11(10)18-2/h4-5,9,15H,3,6-8H2,1-2H3/t9-,15+/m1/s1.
What are the key properties of (4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one?
(4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one has a molecular weight of 310.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(S)-(6-methoxy-1,3-benzodioxol-5-yl)-(methoxymethoxy)methyl]oxolan-2-one is sourced from PubChem (CID 101074715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).