(3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol

C16H21NO5 — CID 101493454

IUPAC(3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol
SMILESCOc1ccc([C@H]2[C@H]([N+](=O)[O-])CO[C@@]3(O)CCCC[C@H]23)cc1
InChIInChI=1S/C16H21NO5/c1-21-12-7-5-11(6-8-12)15-13-4-2-3-9-16(13,18)22-10-14(15)17(19)20/h5-8,13-15,18H,2-4,9-10H2,1H3/t13-,14-,15-,16+/m1/s1
InChIKeyCSDHWBLKXOLGPP-FPCVCCKLSA-N
MW307.35 g/mol
LogP2.33
Rot. Bonds3

About (3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol

(3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol (PubChem CID 101493454) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol.

Molecular Properties

Compound Name(3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol
PubChem CID101493454
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol
SMILESCOc1ccc([C@H]2[C@H]([N+](=O)[O-])CO[C@@]3(O)CCCC[C@H]23)cc1
InChIInChI=1S/C16H21NO5/c1-21-12-7-5-11(6-8-12)15-13-4-2-3-9-16(13,18)22-10-14(15)17(19)20/h5-8,13-15,18H,2-4,9-10H2,1H3/t13-,14-,15-,16+/m1/s1
InChIKeyCSDHWBLKXOLGPP-FPCVCCKLSA-N
XLogP2.33
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.33
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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Related Compounds

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7-(4-methoxyphenyl)bicyclo[4.1.0]heptan-7-ol
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1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
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(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 101456272
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CID 101456273
(2R,3S)-2-(4-methoxyphenyl)-3-nitro-3,4-dihydro-2H-chromene
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Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol?
The IUPAC name of (3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol (CID 101493454) is (3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol.
What is the SMILES notation for (3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol?
The canonical SMILES for (3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol is COc1ccc([C@H]2[C@H]([N+](=O)[O-])CO[C@@]3(O)CCCC[C@H]23)cc1.
What is the InChIKey of (3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol?
The InChIKey is CSDHWBLKXOLGPP-FPCVCCKLSA-N. The full InChI is InChI=1S/C16H21NO5/c1-21-12-7-5-11(6-8-12)15-13-4-2-3-9-16(13,18)22-10-14(15)17(19)20/h5-8,13-15,18H,2-4,9-10H2,1H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of (3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol?
(3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol has a molecular weight of 307.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol is sourced from PubChem (CID 101493454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).