2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid

C23H30N2O7S — CID 135334284

IUPAC2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(OC[C@@H]2[C@H]3CC[C@H](C4(C(C)C)NC(C(=O)O)=CS4)O[C@H]3C[C@H]2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H30N2O7S/c1-12(2)23(24-17(11-33-23)22(27)28)21-7-5-15-16(19(26)9-20(15)32-21)10-31-14-4-6-18(25(29)30)13(3)8-14/h4,6,8,11-12,15-16,19-21,24,26H,5,7,9-10H2,1-3H3,(H,27,28)/t15-,16-,19-,20+,21-,23?/m1/s1
InChIKeyOIFUVKWVVRAXLV-QFKIHDEPSA-N
MW478.57 g/mol
LogP3.44
Rot. Bonds7

About 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid

2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid (PubChem CID 135334284) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid
PubChem CID135334284
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Name2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(OC[C@@H]2[C@H]3CC[C@H](C4(C(C)C)NC(C(=O)O)=CS4)O[C@H]3C[C@H]2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H30N2O7S/c1-12(2)23(24-17(11-33-23)22(27)28)21-7-5-15-16(19(26)9-20(15)32-21)10-31-14-4-6-18(25(29)30)13(3)8-14/h4,6,8,11-12,15-16,19-21,24,26H,5,7,9-10H2,1-3H3,(H,27,28)/t15-,16-,19-,20+,21-,23?/m1/s1
InChIKeyOIFUVKWVVRAXLV-QFKIHDEPSA-N
XLogP3.44
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

[2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 135334320
2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid
CID 155315026
5-[(3-methyl-4-nitrophenoxy)methyl]oxolane-2-carbohydrazide
CID 63574932
2-[(2R,4aR,5S,6R,7aS)-5-[(4-chloro-3-methylphenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-oxazole-4-carboxylic acid
CID 127029402
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 56830431
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 113442118
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-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394487
(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2181659
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
N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid (CID 135334284) is 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid is Cc1cc(OC[C@@H]2[C@H]3CC[C@H](C4(C(C)C)NC(C(=O)O)=CS4)O[C@H]3C[C@H]2O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid?
The InChIKey is OIFUVKWVVRAXLV-QFKIHDEPSA-N. The full InChI is InChI=1S/C23H30N2O7S/c1-12(2)23(24-17(11-33-23)22(27)28)21-7-5-15-16(19(26)9-20(15)32-21)10-31-14-4-6-18(25(29)30)13(3)8-14/h4,6,8,11-12,15-16,19-21,24,26H,5,7,9-10H2,1-3H3,(H,27,28)/t15-,16-,19-,20+,21-,23?/m1/s1.
What are the key properties of 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid?
2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid has a molecular weight of 478.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135334284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).