(Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one

C17H21NO6S — CID 10451600

IUPAC(Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C\C(=O)c1nccs1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H21NO6S/c1-16(2)21-11-10(6-5-9(19)14-18-7-8-25-14)20-15-13(12(11)22-16)23-17(3,4)24-15/h5-8,10-13,15H,1-4H3/b6-5-/t10-,11+,12+,13-,15-/m1/s1
InChIKeyVFWMPNQWXYKJBQ-HYYSRIDTSA-N
MW367.42 g/mol
LogP2.28
Rot. Bonds3

About (Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one

(Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 10451600) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is (Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one
PubChem CID10451600
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name(Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C\C(=O)c1nccs1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H21NO6S/c1-16(2)21-11-10(6-5-9(19)14-18-7-8-25-14)20-15-13(12(11)22-16)23-17(3,4)24-15/h5-8,10-13,15H,1-4H3/b6-5-/t10-,11+,12+,13-,15-/m1/s1
InChIKeyVFWMPNQWXYKJBQ-HYYSRIDTSA-N
XLogP2.28
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one with MolForge

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Related Compounds

(Z)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11208737
(E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 64993709
2-[(3aS,4R,6R,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(1,3-thiazol-2-yl)ethanone
CID 10904706
3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 2740108
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
(1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885604
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885600
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 122635097
(3aR,5R,6R,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 121245832
(E)-4-[(4R,5R)-5-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
CID 14412625
(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 42578994
(9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 45039605

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 10451600) is (Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one is CC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=C\C(=O)c1nccs1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The InChIKey is VFWMPNQWXYKJBQ-HYYSRIDTSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-16(2)21-11-10(6-5-9(19)14-18-7-8-25-14)20-15-13(12(11)22-16)23-17(3,4)24-15/h5-8,10-13,15H,1-4H3/b6-5-/t10-,11+,12+,13-,15-/m1/s1.
What are the key properties of (Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
(Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 367.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 10451600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).