(1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

C17H29NO6 — CID 101394101

IUPAC(1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@H]3C(=O)O[C@H](CO)[C@H]3ON2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-16(2,3)22-9-7-18-12(14(9)23-17(4,5)6)11-13(24-18)10(8-19)21-15(11)20/h9-14,19H,7-8H2,1-6H3/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKeyPDPGENQEEIOCCZ-GMDXDWKASA-N
MW343.42 g/mol
LogP0.89
Rot. Bonds3

About (1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

(1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (PubChem CID 101394101) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is (1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
PubChem CID101394101
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name(1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@H]3C(=O)O[C@H](CO)[C@H]3ON2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-16(2,3)22-9-7-18-12(14(9)23-17(4,5)6)11-13(24-18)10(8-19)21-15(11)20/h9-14,19H,7-8H2,1-6H3/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKeyPDPGENQEEIOCCZ-GMDXDWKASA-N
XLogP0.89
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one with MolForge

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Related Compounds

[(2S,3S,3aS,4S,5S)-2-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methanol
CID 135017156
(1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
CID 101488735
(3S,4R,5S)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-one
CID 22887066
(3aR,6R,6aR)-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11147869
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-methyl-4-[(2-methylpropan-2-yl)oxy]oxan-3-ol
CID 11160276
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]azanium
CID 153303924
tert-butyl N-[(3S)-1-[(5R)-3-fluoro-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-4-yl]pyrrolidin-3-yl]carbamate
CID 139916157
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191
(3R,4R,5S)-3,4-diamino-5-(hydroxymethyl)oxolan-2-one
CID 55290895
1-tert-butyl-3,4-bis[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
CID 172518078
(1S,2S,8aS)-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,8a-hexahydroindolizine
CID 11173191

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The IUPAC name of (1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (CID 101394101) is (1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.
What is the SMILES notation for (1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The canonical SMILES for (1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is CC(C)(C)O[C@H]1[C@@H]2[C@H]3C(=O)O[C@H](CO)[C@H]3ON2C[C@@H]1OC(C)(C)C.
What is the InChIKey of (1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The InChIKey is PDPGENQEEIOCCZ-GMDXDWKASA-N. The full InChI is InChI=1S/C17H29NO6/c1-16(2,3)22-9-7-18-12(14(9)23-17(4,5)6)11-13(24-18)10(8-19)21-15(11)20/h9-14,19H,7-8H2,1-6H3/t9-,10+,11+,12-,13+,14+/m0/s1.
What are the key properties of (1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
(1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one has a molecular weight of 343.42 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,10S,11S)-5-(hydroxymethyl)-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is sourced from PubChem (CID 101394101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).