(E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one

C25H28ClN5O6S — CID 171441717

IUPAC(E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCOCOC1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(=O)/C=C/N(C)C
InChIInChI=1S/C25H28ClN5O6S/c1-30(2)10-9-17(32)21-23(35-14-33-3)20(31-11-16(28-29-31)24-27-19(26)13-38-24)22-18(36-21)12-34-25(37-22)15-7-5-4-6-8-15/h4-11,13,18,20-23,25H,12,14H2,1-3H3/b10-9+/t18?,20-,21-,22-,23?,25?/m0/s1
InChIKeyOSRIFXYATHDGHW-BSJOXYLFSA-N
MW562.05 g/mol
LogP3.11
Rot. Bonds9

About (E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 171441717) has the molecular formula C25H28ClN5O6S and a molecular weight of 562.05 g/mol. Its IUPAC name is (E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID171441717
Molecular FormulaC25H28ClN5O6S
Molecular Weight562.05 g/mol
Exact Mass561.14
IUPAC Name(E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCOCOC1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(=O)/C=C/N(C)C
InChIInChI=1S/C25H28ClN5O6S/c1-30(2)10-9-17(32)21-23(35-14-33-3)20(31-11-16(28-29-31)24-27-19(26)13-38-24)22-18(36-21)12-34-25(37-22)15-7-5-4-6-8-15/h4-11,13,18,20-23,25H,12,14H2,1-3H3/b10-9+/t18?,20-,21-,22-,23?,25?/m0/s1
InChIKeyOSRIFXYATHDGHW-BSJOXYLFSA-N
XLogP3.11
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one (CID 171441717) is (E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one is COCOC1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is OSRIFXYATHDGHW-BSJOXYLFSA-N. The full InChI is InChI=1S/C25H28ClN5O6S/c1-30(2)10-9-17(32)21-23(35-14-33-3)20(31-11-16(28-29-31)24-27-19(26)13-38-24)22-18(36-21)12-34-25(37-22)15-7-5-4-6-8-15/h4-11,13,18,20-23,25H,12,14H2,1-3H3/b10-9+/t18?,20-,21-,22-,23?,25?/m0/s1.
What are the key properties of (E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 562.05 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(6R,8R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-(methoxymethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 171441717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).