[(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate

C27H33NO6 — CID 118736294

IUPAC[(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate
SMILESC=C1CC[C@@H]2[C@](C)(COC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](O)CC[C@@]2(C)[C@@H]1CCc1ccoc1
InChIInChI=1S/C27H33NO6/c1-18-4-11-23-26(2,22(18)10-5-19-13-15-33-16-19)14-12-24(29)27(23,3)17-34-25(30)20-6-8-21(9-7-20)28(31)32/h6-9,13,15-16,22-24,29H,1,4-5,10-12,14,17H2,2-3H3/t22-,23+,24-,26+,27+/m1/s1
InChIKeyUKCRHEXLKBTEPU-MUAUJTQOSA-N
MW467.56 g/mol
LogP5.73
Rot. Bonds7

About [(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate

[(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate (PubChem CID 118736294) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is [(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate
PubChem CID118736294
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name[(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate
SMILESC=C1CC[C@@H]2[C@](C)(COC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](O)CC[C@@]2(C)[C@@H]1CCc1ccoc1
InChIInChI=1S/C27H33NO6/c1-18-4-11-23-26(2,22(18)10-5-19-13-15-33-16-19)14-12-24(29)27(23,3)17-34-25(30)20-6-8-21(9-7-20)28(31)32/h6-9,13,15-16,22-24,29H,1,4-5,10-12,14,17H2,2-3H3/t22-,23+,24-,26+,27+/m1/s1
InChIKeyUKCRHEXLKBTEPU-MUAUJTQOSA-N
XLogP5.73
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze [(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate with MolForge

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Related Compounds

(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 118736290
methyl 2-[[(1S,4aR,5S,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]amino]acetate
CID 171118151
N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 5093733
cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
CID 155539245
(1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11691272
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate
CID 174640271
N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide
CID 90558290
[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] benzoate
CID 71625905
methyl (4aR,5S)-1,4a-dimethyl-5-[2-[2-[(4-methylbenzoyl)oxymethyl]furan-3-yl]ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44655900
[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
methyl 5-[2-[2-[(4-chlorobenzoyl)oxymethyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 5113177

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate (CID 118736294) is [(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate is C=C1CC[C@@H]2[C@](C)(COC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](O)CC[C@@]2(C)[C@@H]1CCc1ccoc1.
What is the InChIKey of [(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate?
The InChIKey is UKCRHEXLKBTEPU-MUAUJTQOSA-N. The full InChI is InChI=1S/C27H33NO6/c1-18-4-11-23-26(2,22(18)10-5-19-13-15-33-16-19)14-12-24(29)27(23,3)17-34-25(30)20-6-8-21(9-7-20)28(31)32/h6-9,13,15-16,22-24,29H,1,4-5,10-12,14,17H2,2-3H3/t22-,23+,24-,26+,27+/m1/s1.
What are the key properties of [(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate?
[(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate has a molecular weight of 467.56 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 118736294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).