2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C19H26N2O6 — CID 54657588

IUPAC2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N2O6/c22-13-8-20-15-3-2-14(27-18(15)10-24-9-13)6-19(23)21-7-12-1-4-16-17(5-12)26-11-25-16/h1,4-5,13-15,18,20,22H,2-3,6-11H2,(H,21,23)/t13-,14-,15+,18-/m0/s1
InChIKeyYFRMSEXFMHDWES-AFIMGQEJSA-N
MW378.43 g/mol
LogP0.32
Rot. Bonds4

About 2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 54657588) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID54657588
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N2O6/c22-13-8-20-15-3-2-14(27-18(15)10-24-9-13)6-19(23)21-7-12-1-4-16-17(5-12)26-11-25-16/h1,4-5,13-15,18,20,22H,2-3,6-11H2,(H,21,23)/t13-,14-,15+,18-/m0/s1
InChIKeyYFRMSEXFMHDWES-AFIMGQEJSA-N
XLogP0.32
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54657586
2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide
CID 54659116
2-[(3R,6aR,8R,10aR)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54659852
2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
CID 54658031
methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetate
CID 54657482
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3S)-morpholin-3-yl]acetamide
CID 95719072
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78453382
2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54655578
2-[(3S,6aR,8R,10aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide
CID 54657609
(3S,6aS,8S,10aS)-8-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658312
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643293

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 54657588) is 2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is O=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is YFRMSEXFMHDWES-AFIMGQEJSA-N. The full InChI is InChI=1S/C19H26N2O6/c22-13-8-20-15-3-2-14(27-18(15)10-24-9-13)6-19(23)21-7-12-1-4-16-17(5-12)26-11-25-16/h1,4-5,13-15,18,20,22H,2-3,6-11H2,(H,21,23)/t13-,14-,15+,18-/m0/s1.
What are the key properties of 2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 54657588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).