(1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

C13H16N2O3S — CID 71480725

IUPAC(1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESC[C@@]12C(Nc3nccs3)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H16N2O3S/c1-12-7-3-4-8(17-7)13(12,2)10(16)18-9(12)15-11-14-5-6-19-11/h5-9H,3-4H2,1-2H3,(H,14,15)/t7-,8+,9?,12+,13-/m0/s1
InChIKeyFRKQCRVPNZLXJM-QVVLXXEWSA-N
MW280.35 g/mol
LogP2.01
Rot. Bonds2

About (1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

(1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 71480725) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is (1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID71480725
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name(1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESC[C@@]12C(Nc3nccs3)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H16N2O3S/c1-12-7-3-4-8(17-7)13(12,2)10(16)18-9(12)15-11-14-5-6-19-11/h5-9H,3-4H2,1-2H3,(H,14,15)/t7-,8+,9?,12+,13-/m0/s1
InChIKeyFRKQCRVPNZLXJM-QVVLXXEWSA-N
XLogP2.01
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (CID 71480725) is (1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is C[C@@]12C(Nc3nccs3)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is FRKQCRVPNZLXJM-QVVLXXEWSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-12-7-3-4-8(17-7)13(12,2)10(16)18-9(12)15-11-14-5-6-19-11/h5-9H,3-4H2,1-2H3,(H,14,15)/t7-,8+,9?,12+,13-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
(1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 280.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-2,6-dimethyl-5-(1,3-thiazol-2-ylamino)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 71480725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).