benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate

C18H25F2NO7 — CID 102348566

IUPACbenzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate
SMILESC=C(OCOCCOC)C(F)(F)[C@@H](O)[C@H](O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H25F2NO7/c1-13(28-12-26-9-8-25-2)18(19,20)16(23)15(22)10-21-17(24)27-11-14-6-4-3-5-7-14/h3-7,15-16,22-23H,1,8-12H2,2H3,(H,21,24)/t15-,16+/m1/s1
InChIKeyKOGCLRHGNWYYCM-CVEARBPZSA-N
MW405.39 g/mol
LogP1.42
Rot. Bonds13

About benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate

benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate (PubChem CID 102348566) has the molecular formula C18H25F2NO7 and a molecular weight of 405.39 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate
PubChem CID102348566
Molecular FormulaC18H25F2NO7
Molecular Weight405.39 g/mol
Exact Mass405.16
IUPAC Namebenzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate
SMILESC=C(OCOCCOC)C(F)(F)[C@@H](O)[C@H](O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H25F2NO7/c1-13(28-12-26-9-8-25-2)18(19,20)16(23)15(22)10-21-17(24)27-11-14-6-4-3-5-7-14/h3-7,15-16,22-23H,1,8-12H2,2H3,(H,21,24)/t15-,16+/m1/s1
InChIKeyKOGCLRHGNWYYCM-CVEARBPZSA-N
XLogP1.42
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl)-carbamic acid benzyl ester
CID 44294948
(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-carbamic acid benzyl ester
CID 15126987
((R)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-carbamic acid benzyl ester
CID 44334984
benzyl N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 118719320
(2R,3R)-4-(Benzyloxy)-3-(Boc-amino)-1,1,1-trifluorobutan-2-ol
CID 11035466
benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate
CID 102348564
benzyl N-[[(3R,4S,5S,6R)-4-benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydropyran-2-yl]methyl]carbamate
CID 493776
2-{[(Benzyloxy)carbonyl]amino}-2-Deoxy-Beta-D-Glucopyranose
CID 13474484
benzyl N-[(2S,3R)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate
CID 102348565

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate (CID 102348566) is benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate is C=C(OCOCCOC)C(F)(F)[C@@H](O)[C@H](O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate?
The InChIKey is KOGCLRHGNWYYCM-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25F2NO7/c1-13(28-12-26-9-8-25-2)18(19,20)16(23)15(22)10-21-17(24)27-11-14-6-4-3-5-7-14/h3-7,15-16,22-23H,1,8-12H2,2H3,(H,21,24)/t15-,16+/m1/s1.
What are the key properties of benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate?
benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate has a molecular weight of 405.39 g/mol, XLogP of 1.42, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate is sourced from PubChem (CID 102348566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).