(3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol

C24H34N2O6S2 — CID 159148968

IUPAC(3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol
SMILESCc1cnc(C2(O)C[C@@H]3OC(C)(C)O[C@@H]3C2)s1.Cc1cnc(C2(O)C[C@@H]3OC(C)(C)O[C@@H]3C2)s1
InChIInChI=1S/2C12H17NO3S/c2*1-7-6-13-10(17-7)12(14)4-8-9(5-12)16-11(2,3)15-8/h2*6,8-9,14H,4-5H2,1-3H3/t2*8-,9+,12?
InChIKeyKJAQDOLFFREWCQ-ZLSSEPPRSA-N
MW510.68 g/mol
LogP3.91
Rot. Bonds2

About (3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol

(3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol (PubChem CID 159148968) has the molecular formula C24H34N2O6S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is (3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol
PubChem CID159148968
Molecular FormulaC24H34N2O6S2
Molecular Weight510.68 g/mol
Exact Mass510.19
IUPAC Name(3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol
SMILESCc1cnc(C2(O)C[C@@H]3OC(C)(C)O[C@@H]3C2)s1.Cc1cnc(C2(O)C[C@@H]3OC(C)(C)O[C@@H]3C2)s1
InChIInChI=1S/2C12H17NO3S/c2*1-7-6-13-10(17-7)12(14)4-8-9(5-12)16-11(2,3)15-8/h2*6,8-9,14H,4-5H2,1-3H3/t2*8-,9+,12?
InChIKeyKJAQDOLFFREWCQ-ZLSSEPPRSA-N
XLogP3.91
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol?
The IUPAC name of (3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol (CID 159148968) is (3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol.
What is the SMILES notation for (3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol?
The canonical SMILES for (3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol is Cc1cnc(C2(O)C[C@@H]3OC(C)(C)O[C@@H]3C2)s1.Cc1cnc(C2(O)C[C@@H]3OC(C)(C)O[C@@H]3C2)s1.
What is the InChIKey of (3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol?
The InChIKey is KJAQDOLFFREWCQ-ZLSSEPPRSA-N. The full InChI is InChI=1S/2C12H17NO3S/c2*1-7-6-13-10(17-7)12(14)4-8-9(5-12)16-11(2,3)15-8/h2*6,8-9,14H,4-5H2,1-3H3/t2*8-,9+,12?.
What are the key properties of (3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol?
(3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol has a molecular weight of 510.68 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2,2-dimethyl-5-(5-methyl-1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-ol is sourced from PubChem (CID 159148968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).