(4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol

C17H21NO5 — CID 134132119

IUPAC(4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCC1=CC[C@@H]2[C@@H](OC(c3ccc([N+](=O)[O-])cc3)CC2(C)O)[C@@H]1O
InChIInChI=1S/C17H21NO5/c1-10-3-8-13-16(15(10)19)23-14(9-17(13,2)20)11-4-6-12(7-5-11)18(21)22/h3-7,13-16,19-20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1
InChIKeyVGMDTBYHXQIHGU-OWUKFGMTSA-N
MW319.36 g/mol
LogP2.50
Rot. Bonds2

About (4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol

(4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (PubChem CID 134132119) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.

Molecular Properties

Compound Name(4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
PubChem CID134132119
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCC1=CC[C@@H]2[C@@H](OC(c3ccc([N+](=O)[O-])cc3)CC2(C)O)[C@@H]1O
InChIInChI=1S/C17H21NO5/c1-10-3-8-13-16(15(10)19)23-14(9-17(13,2)20)11-4-6-12(7-5-11)18(21)22/h3-7,13-16,19-20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1
InChIKeyVGMDTBYHXQIHGU-OWUKFGMTSA-N
XLogP2.50
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 15956737

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The IUPAC name of (4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (CID 134132119) is (4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.
What is the SMILES notation for (4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The canonical SMILES for (4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is CC1=CC[C@@H]2[C@@H](OC(c3ccc([N+](=O)[O-])cc3)CC2(C)O)[C@@H]1O.
What is the InChIKey of (4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The InChIKey is VGMDTBYHXQIHGU-OWUKFGMTSA-N. The full InChI is InChI=1S/C17H21NO5/c1-10-3-8-13-16(15(10)19)23-14(9-17(13,2)20)11-4-6-12(7-5-11)18(21)22/h3-7,13-16,19-20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1.
What are the key properties of (4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
(4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol has a molecular weight of 319.36 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is sourced from PubChem (CID 134132119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).