(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol

C14H17NO4 — CID 139089978

IUPAC(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol
SMILESO[C@@H]1[C@H]2OC[C@@H]3ON(Cc4ccccc4)[C@H]([C@H]2O)[C@H]13
InChIInChI=1S/C14H17NO4/c16-12-10-9-7-18-14(12)13(17)11(10)15(19-9)6-8-4-2-1-3-5-8/h1-5,9-14,16-17H,6-7H2/t9-,10+,11-,12-,13+,14+/m0/s1
InChIKeyKYPYWZXQUXYMJC-XNBXPENISA-N
MW263.29 g/mol
LogP-0.08
Rot. Bonds2

About (1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol

(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol (PubChem CID 139089978) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol.

Molecular Properties

Compound Name(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol
PubChem CID139089978
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol
SMILESO[C@@H]1[C@H]2OC[C@@H]3ON(Cc4ccccc4)[C@H]([C@H]2O)[C@H]13
InChIInChI=1S/C14H17NO4/c16-12-10-9-7-18-14(12)13(17)11(10)15(19-9)6-8-4-2-1-3-5-8/h1-5,9-14,16-17H,6-7H2/t9-,10+,11-,12-,13+,14+/m0/s1
InChIKeyKYPYWZXQUXYMJC-XNBXPENISA-N
XLogP-0.08
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol with MolForge

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Related Compounds

(1'R,3aR,6R,7S,7aS)-1-benzylspiro[3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole-6,2'-cyclopentane]-1',7-diol
CID 11850529
(3aS,4S,5R,6S,6aS)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
CID 101504418
(3aR,4S,5R,6S,6aR)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
CID 101504419
(4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
CID 134833173
(3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol
CID 139089975
(1'S,3aR,6S,7R,7aS)-1-benzylspiro[3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole-6,2'-cyclopentane]-1',7-diol
CID 139089977
(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206218
(1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206299
[(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate
CID 139206620
(1S,3S,4S,5S,6R)-2-benzyl-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-azabicyclo[2.2.1]heptane-5,6-diol
CID 10498115
(3aS,5S,6R,6aS)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
CID 10570181
(1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol
CID 10588744

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol?
The IUPAC name of (1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol (CID 139089978) is (1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol.
What is the SMILES notation for (1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol?
The canonical SMILES for (1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol is O[C@@H]1[C@H]2OC[C@@H]3ON(Cc4ccccc4)[C@H]([C@H]2O)[C@H]13.
What is the InChIKey of (1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol?
The InChIKey is KYPYWZXQUXYMJC-XNBXPENISA-N. The full InChI is InChI=1S/C14H17NO4/c16-12-10-9-7-18-14(12)13(17)11(10)15(19-9)6-8-4-2-1-3-5-8/h1-5,9-14,16-17H,6-7H2/t9-,10+,11-,12-,13+,14+/m0/s1.
What are the key properties of (1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol?
(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol has a molecular weight of 263.29 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol is sourced from PubChem (CID 139089978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).