(1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol

C19H27NO3 — CID 69345854

IUPAC(1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol
SMILESCC1(Cc2ccccc2[N+](=O)[O-])CCC[C@@]2(C)C1CCC[C@@H]2O
InChIInChI=1S/C19H27NO3/c1-18(13-14-7-3-4-8-15(14)20(22)23)11-6-12-19(2)16(18)9-5-10-17(19)21/h3-4,7-8,16-17,21H,5-6,9-13H2,1-2H3/t16?,17-,18?,19-/m0/s1
InChIKeyRMQXVXUIMVFZLV-JEVOJNTISA-N
MW317.43 g/mol
LogP4.49
Rot. Bonds3

About (1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol

(1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol (PubChem CID 69345854) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol
PubChem CID69345854
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol
SMILESCC1(Cc2ccccc2[N+](=O)[O-])CCC[C@@]2(C)C1CCC[C@@H]2O
InChIInChI=1S/C19H27NO3/c1-18(13-14-7-3-4-8-15(14)20(22)23)11-6-12-19(2)16(18)9-5-10-17(19)21/h3-4,7-8,16-17,21H,5-6,9-13H2,1-2H3/t16?,17-,18?,19-/m0/s1
InChIKeyRMQXVXUIMVFZLV-JEVOJNTISA-N
XLogP4.49
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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CID 13772401
(8R,9S,13S,14S,17S)-13-methyl-2-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 13772407
(8R,9S,13S,14S,17S)-13-methyl-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 10709439
(8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 10804259
(1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735707
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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol?
The IUPAC name of (1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol (CID 69345854) is (1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol.
What is the SMILES notation for (1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol?
The canonical SMILES for (1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol is CC1(Cc2ccccc2[N+](=O)[O-])CCC[C@@]2(C)C1CCC[C@@H]2O.
What is the InChIKey of (1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol?
The InChIKey is RMQXVXUIMVFZLV-JEVOJNTISA-N. The full InChI is InChI=1S/C19H27NO3/c1-18(13-14-7-3-4-8-15(14)20(22)23)11-6-12-19(2)16(18)9-5-10-17(19)21/h3-4,7-8,16-17,21H,5-6,9-13H2,1-2H3/t16?,17-,18?,19-/m0/s1.
What are the key properties of (1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol?
(1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol has a molecular weight of 317.43 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-5,8a-dimethyl-5-[(2-nitrophenyl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-ol is sourced from PubChem (CID 69345854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).