(1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione

C12H18N2O8 — CID 11001653

IUPAC(1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione
SMILESO=C1NC[C@H]2O[C@@H](C(=O)NC[C@H]3O[C@@H]1[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C12H18N2O8/c15-5-3-1-13-11(19)9-8(18)6(16)4(22-9)2-14-12(20)10(21-3)7(5)17/h3-10,15-18H,1-2H2,(H,13,19)(H,14,20)/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1
InChIKeyCCBQEEVYLDBJPX-VCGUZZPXSA-N
MW318.28 g/mol
LogP-4.79
Rot. Bonds

About (1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione

(1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione (PubChem CID 11001653) has the molecular formula C12H18N2O8 and a molecular weight of 318.28 g/mol. Its IUPAC name is (1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione.

Molecular Properties

Compound Name(1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione
PubChem CID11001653
Molecular FormulaC12H18N2O8
Molecular Weight318.28 g/mol
Exact Mass318.11
IUPAC Name(1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione
SMILESO=C1NC[C@H]2O[C@@H](C(=O)NC[C@H]3O[C@@H]1[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C12H18N2O8/c15-5-3-1-13-11(19)9-8(18)6(16)4(22-9)2-14-12(20)10(21-3)7(5)17/h3-10,15-18H,1-2H2,(H,13,19)(H,14,20)/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1
InChIKeyCCBQEEVYLDBJPX-VCGUZZPXSA-N
XLogP-4.79
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.28
LogP ≤ 5-4.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione?
The IUPAC name of (1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione (CID 11001653) is (1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione.
What is the SMILES notation for (1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione?
The canonical SMILES for (1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione is O=C1NC[C@H]2O[C@@H](C(=O)NC[C@H]3O[C@@H]1[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O.
What is the InChIKey of (1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione?
The InChIKey is CCBQEEVYLDBJPX-VCGUZZPXSA-N. The full InChI is InChI=1S/C12H18N2O8/c15-5-3-1-13-11(19)9-8(18)6(16)4(22-9)2-14-12(20)10(21-3)7(5)17/h3-10,15-18H,1-2H2,(H,13,19)(H,14,20)/t3-,4-,5-,6-,7+,8+,9-,10-/m1/s1.
What are the key properties of (1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione?
(1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione has a molecular weight of 318.28 g/mol, XLogP of -4.79, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione is sourced from PubChem (CID 11001653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).