(1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one

C16H19NO5 — CID 102366694

IUPAC(1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one
SMILESCOc1ccc([C@@H]2CC(O)[C@@]3([N+](=O)[O-])CCC[C@@H]2C3=O)cc1
InChIInChI=1S/C16H19NO5/c1-22-11-6-4-10(5-7-11)13-9-14(18)16(17(20)21)8-2-3-12(13)15(16)19/h4-7,12-14,18H,2-3,8-9H2,1H3/t12-,13-,14?,16-/m0/s1
InChIKeyMESOWYIIUKFMBZ-LVZSKQQMSA-N
MW305.33 g/mol
LogP1.93
Rot. Bonds3

About (1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one

(1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one (PubChem CID 102366694) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one
PubChem CID102366694
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one
SMILESCOc1ccc([C@@H]2CC(O)[C@@]3([N+](=O)[O-])CCC[C@@H]2C3=O)cc1
InChIInChI=1S/C16H19NO5/c1-22-11-6-4-10(5-7-11)13-9-14(18)16(17(20)21)8-2-3-12(13)15(16)19/h4-7,12-14,18H,2-3,8-9H2,1H3/t12-,13-,14?,16-/m0/s1
InChIKeyMESOWYIIUKFMBZ-LVZSKQQMSA-N
XLogP1.93
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one (CID 102366694) is (1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one is COc1ccc([C@@H]2CC(O)[C@@]3([N+](=O)[O-])CCC[C@@H]2C3=O)cc1.
What is the InChIKey of (1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one?
The InChIKey is MESOWYIIUKFMBZ-LVZSKQQMSA-N. The full InChI is InChI=1S/C16H19NO5/c1-22-11-6-4-10(5-7-11)13-9-14(18)16(17(20)21)8-2-3-12(13)15(16)19/h4-7,12-14,18H,2-3,8-9H2,1H3/t12-,13-,14?,16-/m0/s1.
What are the key properties of (1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one?
(1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one has a molecular weight of 305.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-2-hydroxy-4-(4-methoxyphenyl)-1-nitrobicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 102366694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).