5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole

C22H26O5 — CID 142808443

IUPAC5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole
SMILESCOCOc1ccc(C[C@H]2COC(C)[C@@H]2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H26O5/c1-15-20(10-17-5-8-21-22(11-17)27-14-26-21)18(12-24-15)9-16-3-6-19(7-4-16)25-13-23-2/h3-8,11,15,18,20H,9-10,12-14H2,1-2H3/t15?,18-,20-/m0/s1
InChIKeyDFHRSWIXYXYXIJ-AKPNPTIESA-N
MW370.45 g/mol
LogP3.83
Rot. Bonds7

About 5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole

5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole (PubChem CID 142808443) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole
PubChem CID142808443
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole
SMILESCOCOc1ccc(C[C@H]2COC(C)[C@@H]2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H26O5/c1-15-20(10-17-5-8-21-22(11-17)27-14-26-21)18(12-24-15)9-16-3-6-19(7-4-16)25-13-23-2/h3-8,11,15,18,20H,9-10,12-14H2,1-2H3/t15?,18-,20-/m0/s1
InChIKeyDFHRSWIXYXYXIJ-AKPNPTIESA-N
XLogP3.83
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 59800034
5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 162953579
3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride
CID 68870101
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
CID 14137606
(2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162990120
acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
CID 71402885
2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
CID 127034045
[(2R,3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-propan-2-yloxyoxolan-3-yl]methanol
CID 10957359
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497187
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-[(5-ethoxyoxolan-3-yl)methyl]-1,3-benzodioxole
CID 11096999
5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole
CID 20709986

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole (CID 142808443) is 5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole is COCOc1ccc(C[C@H]2COC(C)[C@@H]2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole?
The InChIKey is DFHRSWIXYXYXIJ-AKPNPTIESA-N. The full InChI is InChI=1S/C22H26O5/c1-15-20(10-17-5-8-21-22(11-17)27-14-26-21)18(12-24-15)9-16-3-6-19(7-4-16)25-13-23-2/h3-8,11,15,18,20H,9-10,12-14H2,1-2H3/t15?,18-,20-/m0/s1.
What are the key properties of 5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole?
5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole has a molecular weight of 370.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole is sourced from PubChem (CID 142808443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).