(6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate

C13H15NO6 — CID 139190586

IUPAC(6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate
SMILESO.O=C1Oc2ccccc2[C@H]2[C@H]([N+](=O)[O-])[C@H](O)CC[C@@H]12
InChIInChI=1S/C13H13NO5.H2O/c15-9-6-5-8-11(12(9)14(17)18)7-3-1-2-4-10(7)19-13(8)16;/h1-4,8-9,11-12,15H,5-6H2;1H2/t8-,9-,11-,12-;/m1./s1
InChIKeyIQGMNVPGWMQHIF-WFEFASIESA-N
MW281.26 g/mol
LogP0.28
Rot. Bonds1

About (6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate

(6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate (PubChem CID 139190586) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate.

Molecular Properties

Compound Name(6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate
PubChem CID139190586
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate
SMILESO.O=C1Oc2ccccc2[C@H]2[C@H]([N+](=O)[O-])[C@H](O)CC[C@@H]12
InChIInChI=1S/C13H13NO5.H2O/c15-9-6-5-8-11(12(9)14(17)18)7-3-1-2-4-10(7)19-13(8)16;/h1-4,8-9,11-12,15H,5-6H2;1H2/t8-,9-,11-,12-;/m1./s1
InChIKeyIQGMNVPGWMQHIF-WFEFASIESA-N
XLogP0.28
TPSA121.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate?
The IUPAC name of (6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate (CID 139190586) is (6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate.
What is the SMILES notation for (6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate?
The canonical SMILES for (6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate is O.O=C1Oc2ccccc2[C@H]2[C@H]([N+](=O)[O-])[C@H](O)CC[C@@H]12.
What is the InChIKey of (6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate?
The InChIKey is IQGMNVPGWMQHIF-WFEFASIESA-N. The full InChI is InChI=1S/C13H13NO5.H2O/c15-9-6-5-8-11(12(9)14(17)18)7-3-1-2-4-10(7)19-13(8)16;/h1-4,8-9,11-12,15H,5-6H2;1H2/t8-,9-,11-,12-;/m1./s1.
What are the key properties of (6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate?
(6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate has a molecular weight of 281.26 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate is sourced from PubChem (CID 139190586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).