1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone

C18H15Cl2NO6 — CID 71142790

IUPAC1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone
SMILESCc1ccc([C@@H]2Oc3c(C(=O)CO)cc(Cl)cc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C18H15Cl2NO6/c1-9-2-4-10(5-3-9)17-18(20,21(25)26)16(24)13-7-11(19)6-12(14(23)8-22)15(13)27-17/h2-7,16-17,22,24H,8H2,1H3/t16-,17-,18+/m0/s1
InChIKeyDMTJCODZFRBNSF-OKZBNKHCSA-N
MW412.23 g/mol
LogP3.20
Rot. Bonds4

About 1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone

1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone (PubChem CID 71142790) has the molecular formula C18H15Cl2NO6 and a molecular weight of 412.23 g/mol. Its IUPAC name is 1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone
PubChem CID71142790
Molecular FormulaC18H15Cl2NO6
Molecular Weight412.23 g/mol
Exact Mass411.03
IUPAC Name1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone
SMILESCc1ccc([C@@H]2Oc3c(C(=O)CO)cc(Cl)cc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C18H15Cl2NO6/c1-9-2-4-10(5-3-9)17-18(20,21(25)26)16(24)13-7-11(19)6-12(14(23)8-22)15(13)27-17/h2-7,16-17,22,24H,8H2,1H3/t16-,17-,18+/m0/s1
InChIKeyDMTJCODZFRBNSF-OKZBNKHCSA-N
XLogP3.20
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone (CID 71142790) is 1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone is Cc1ccc([C@@H]2Oc3c(C(=O)CO)cc(Cl)cc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone?
The InChIKey is DMTJCODZFRBNSF-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H15Cl2NO6/c1-9-2-4-10(5-3-9)17-18(20,21(25)26)16(24)13-7-11(19)6-12(14(23)8-22)15(13)27-17/h2-7,16-17,22,24H,8H2,1H3/t16-,17-,18+/m0/s1.
What are the key properties of 1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone?
1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone has a molecular weight of 412.23 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 71142790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).