1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine

C17H18O5 — CID 91314133

IUPAC1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine
SMILESCOC[C@H]1COc2ccccc2O1.c1ccc2c(c1)OCO2
InChIInChI=1S/C10H12O3.C7H6O2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8;1-2-4-7-6(3-1)8-5-9-7/h2-5,8H,6-7H2,1H3;1-4H,5H2/t8-;/m0./s1
InChIKeyLLARTMAJJVBMHT-QRPNPIFTSA-N
MW302.33 g/mol
LogP2.89
Rot. Bonds2

About 1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine

1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 91314133) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID91314133
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine
SMILESCOC[C@H]1COc2ccccc2O1.c1ccc2c(c1)OCO2
InChIInChI=1S/C10H12O3.C7H6O2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8;1-2-4-7-6(3-1)8-5-9-7/h2-5,8H,6-7H2,1H3;1-4H,5H2/t8-;/m0./s1
InChIKeyLLARTMAJJVBMHT-QRPNPIFTSA-N
XLogP2.89
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
6-(furan-2-yl)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 168527261
(2R)-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 58740927
3-[(3-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 46849851
3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 54245127
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-methoxypyrazine
CID 91836725

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine (CID 91314133) is 1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine is COC[C@H]1COc2ccccc2O1.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is LLARTMAJJVBMHT-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12O3.C7H6O2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8;1-2-4-7-6(3-1)8-5-9-7/h2-5,8H,6-7H2,1H3;1-4H,5H2/t8-;/m0./s1.
What are the key properties of 1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine?
1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 302.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 91314133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).