1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one

C18H22N2O2S — CID 101270790

IUPAC1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one
SMILESCc1ccc(S[C@H]2CC[C@H]3CCC[C@@]3(CC(=O)C=[N+]=[N-])O2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-4-7-16(8-5-13)23-17-9-6-14-3-2-10-18(14,22-17)11-15(21)12-20-19/h4-5,7-8,12,14,17H,2-3,6,9-11H2,1H3/t14-,17+,18+/m1/s1
InChIKeyFXGDVOFRUGAQIX-JLSDUUJJSA-N
MW330.45 g/mol
LogP4.02
Rot. Bonds5

About 1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one

1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one (PubChem CID 101270790) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one.

Molecular Properties

Compound Name1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one
PubChem CID101270790
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one
SMILESCc1ccc(S[C@H]2CC[C@H]3CCC[C@@]3(CC(=O)C=[N+]=[N-])O2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-4-7-16(8-5-13)23-17-9-6-14-3-2-10-18(14,22-17)11-15(21)12-20-19/h4-5,7-8,12,14,17H,2-3,6,9-11H2,1H3/t14-,17+,18+/m1/s1
InChIKeyFXGDVOFRUGAQIX-JLSDUUJJSA-N
XLogP4.02
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one with MolForge

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Related Compounds

ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate
CID 101270787
1-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one
CID 102397211
1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one
CID 102397213
ethyl 4-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-2-diazo-3-oxobutanoate
CID 102595404

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one?
The IUPAC name of 1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one (CID 101270790) is 1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one.
What is the SMILES notation for 1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one?
The canonical SMILES for 1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one is Cc1ccc(S[C@H]2CC[C@H]3CCC[C@@]3(CC(=O)C=[N+]=[N-])O2)cc1.
What is the InChIKey of 1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one?
The InChIKey is FXGDVOFRUGAQIX-JLSDUUJJSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-4-7-16(8-5-13)23-17-9-6-14-3-2-10-18(14,22-17)11-15(21)12-20-19/h4-5,7-8,12,14,17H,2-3,6,9-11H2,1H3/t14-,17+,18+/m1/s1.
What are the key properties of 1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one?
1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one has a molecular weight of 330.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one is sourced from PubChem (CID 101270790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).