propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate

C25H31NO5S — CID 134238302

IUPACpropan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate
SMILESCC(C)OC(=O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc5c(c4)CCC5)[C@@H](O)C[C@@H]3O2)n1
InChIInChI=1S/C25H31NO5S/c1-14(2)30-25(28)20-13-32-24(26-20)22-9-8-18-19(21(27)11-23(18)31-22)12-29-17-7-6-15-4-3-5-16(15)10-17/h6-7,10,13-14,18-19,21-23,27H,3-5,8-9,11-12H2,1-2H3/t18-,19-,21+,22-,23+/m1/s1
InChIKeySBFAAAJNCZWVKJ-KRQRVDPASA-N
MW457.59 g/mol
LogP4.49
Rot. Bonds6

About propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate

propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 134238302) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID134238302
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Namepropan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate
SMILESCC(C)OC(=O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc5c(c4)CCC5)[C@@H](O)C[C@@H]3O2)n1
InChIInChI=1S/C25H31NO5S/c1-14(2)30-25(28)20-13-32-24(26-20)22-9-8-18-19(21(27)11-23(18)31-22)12-29-17-7-6-15-4-3-5-16(15)10-17/h6-7,10,13-14,18-19,21-23,27H,3-5,8-9,11-12H2,1-2H3/t18-,19-,21+,22-,23+/m1/s1
InChIKeySBFAAAJNCZWVKJ-KRQRVDPASA-N
XLogP4.49
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-[(2R,4aR,5S,6S,7aS)-6-hydroxy-5-(spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopropane]-2-yloxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766156
2-[(2R,4aR,5S,6S,7aS)-5-[(4-fluoro-3-propan-2-ylphenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766120
2-[(2R,4aR,5S,6S,7aS)-5-[(4-ethyl-3-fluorophenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766131
2-[(2R,4aR,5S,6S,7aS)-6-hydroxy-5-[[4-(methoxymethyl)-3-methylphenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766117
(2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol
CID 140766119
(2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol
CID 140766180
2-[(2R,4aR,5S,7aS)-5-(phenoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 134537005
2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766185
2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 126495503
propan-2-yl 2,3-dihydro-1H-indene-5-carboxylate
CID 60704491
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(3-methylbutan-2-yl)acetamide
CID 84602200
5-(2,3-dihydro-1H-inden-5-yloxymethyl)oxolane-2-carbohydrazide
CID 63575216

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate (CID 134238302) is propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate is CC(C)OC(=O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc5c(c4)CCC5)[C@@H](O)C[C@@H]3O2)n1.
What is the InChIKey of propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is SBFAAAJNCZWVKJ-KRQRVDPASA-N. The full InChI is InChI=1S/C25H31NO5S/c1-14(2)30-25(28)20-13-32-24(26-20)22-9-8-18-19(21(27)11-23(18)31-22)12-29-17-7-6-15-4-3-5-16(15)10-17/h6-7,10,13-14,18-19,21-23,27H,3-5,8-9,11-12H2,1-2H3/t18-,19-,21+,22-,23+/m1/s1.
What are the key properties of propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate?
propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 457.59 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 134238302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).