(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one

C13H14O5 — CID 10966911

IUPAC(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
SMILESCOc1cc(C[C@H]2COC(=O)C2)cc2c1OCO2
InChIInChI=1S/C13H14O5/c1-15-10-3-8(2-9-5-12(14)16-6-9)4-11-13(10)18-7-17-11/h3-4,9H,2,5-7H2,1H3/t9-/m1/s1
InChIKeyKJNBAFKKLMVVGG-SECBINFHSA-N
MW250.25 g/mol
LogP1.53
Rot. Bonds3

About (4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one

(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one (PubChem CID 10966911) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
PubChem CID10966911
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
SMILESCOc1cc(C[C@H]2COC(=O)C2)cc2c1OCO2
InChIInChI=1S/C13H14O5/c1-15-10-3-8(2-9-5-12(14)16-6-9)4-11-13(10)18-7-17-11/h3-4,9H,2,5-7H2,1H3/t9-/m1/s1
InChIKeyKJNBAFKKLMVVGG-SECBINFHSA-N
XLogP1.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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3,4,5-Trimethoxyhydrocinnamic acid
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beta-peltatin A methyl ether
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Yatein
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Piperonyl isobutyrate
CID 62580
4'-Demethyldeoxypodophyllotoxin
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1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-
CID 22016
5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 1689

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one?
The IUPAC name of (4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one (CID 10966911) is (4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one.
What is the SMILES notation for (4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one?
The canonical SMILES for (4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one is COc1cc(C[C@H]2COC(=O)C2)cc2c1OCO2.
What is the InChIKey of (4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one?
The InChIKey is KJNBAFKKLMVVGG-SECBINFHSA-N. The full InChI is InChI=1S/C13H14O5/c1-15-10-3-8(2-9-5-12(14)16-6-9)4-11-13(10)18-7-17-11/h3-4,9H,2,5-7H2,1H3/t9-/m1/s1.
What are the key properties of (4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one?
(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one has a molecular weight of 250.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one is sourced from PubChem (CID 10966911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).