(3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol

C21H29F2NO7 — CID 139438477

IUPAC(3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCOCC1CCc2cc3c(cc2C1NCC(F)(F)C1CC(O)[C@H](O)C(CO)O1)OCO3
InChIInChI=1S/C21H29F2NO7/c1-28-8-12-3-2-11-4-15-16(30-10-29-15)5-13(11)19(12)24-9-21(22,23)18-6-14(26)20(27)17(7-25)31-18/h4-5,12,14,17-20,24-27H,2-3,6-10H2,1H3/t12?,14?,17?,18?,19?,20-/m0/s1
InChIKeyRLVPZGNOMKBDQD-VYPRGMSDSA-N
MW445.46 g/mol
LogP0.76
Rot. Bonds7

About (3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol

(3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 139438477) has the molecular formula C21H29F2NO7 and a molecular weight of 445.46 g/mol. Its IUPAC name is (3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID139438477
Molecular FormulaC21H29F2NO7
Molecular Weight445.46 g/mol
Exact Mass445.19
IUPAC Name(3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCOCC1CCc2cc3c(cc2C1NCC(F)(F)C1CC(O)[C@H](O)C(CO)O1)OCO3
InChIInChI=1S/C21H29F2NO7/c1-28-8-12-3-2-11-4-15-16(30-10-29-15)5-13(11)19(12)24-9-21(22,23)18-6-14(26)20(27)17(7-25)31-18/h4-5,12,14,17-20,24-27H,2-3,6-10H2,1H3/t12?,14?,17?,18?,19?,20-/m0/s1
InChIKeyRLVPZGNOMKBDQD-VYPRGMSDSA-N
XLogP0.76
TPSA109.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-amino-3-(N-amino-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide
CID 145365669
(Z)-2-amino-3-(N-amino-3-hydroxy-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide
CID 145365692
[(6R,7R)-7-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-yl]methanol
CID 171383652
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
(3R,6R)-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol
CID 58716425
(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 101241675
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde
CID 142963218
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
[5-[[(Z)-2-amino-3-[N-amino-4-(trifluoromethoxy)anilino]prop-2-enoyl]amino]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;1,2,3-trimethoxybenzene
CID 145365682

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol (CID 139438477) is (3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol is COCC1CCc2cc3c(cc2C1NCC(F)(F)C1CC(O)[C@H](O)C(CO)O1)OCO3.
What is the InChIKey of (3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is RLVPZGNOMKBDQD-VYPRGMSDSA-N. The full InChI is InChI=1S/C21H29F2NO7/c1-28-8-12-3-2-11-4-15-16(30-10-29-15)5-13(11)19(12)24-9-21(22,23)18-6-14(26)20(27)17(7-25)31-18/h4-5,12,14,17-20,24-27H,2-3,6-10H2,1H3/t12?,14?,17?,18?,19?,20-/m0/s1.
What are the key properties of (3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol?
(3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 445.46 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[1,1-difluoro-2-[[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]amino]ethyl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 139438477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).