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

C23H31NO6 — CID 155521050

IUPAC2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate
SMILESC=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H31NO6/c1-15-4-9-19-22(2,12-10-20(26)23(19,3)14-25)18(15)11-13-30-21(27)16-5-7-17(8-6-16)24(28)29/h5-8,18-20,25-26H,1,4,9-14H2,2-3H3/t18-,19?,20-,22+,23+/m1/s1
InChIKeyZIPXKODFBMAYLM-ZRRGBYNUSA-N
MW417.50 g/mol
LogP3.88
Rot. Bonds6

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

2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate (PubChem CID 155521050) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate
PubChem CID155521050
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate
SMILESC=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H31NO6/c1-15-4-9-19-22(2,12-10-20(26)23(19,3)14-25)18(15)11-13-30-21(27)16-5-7-17(8-6-16)24(28)29/h5-8,18-20,25-26H,1,4,9-14H2,2-3H3/t18-,19?,20-,22+,23+/m1/s1
InChIKeyZIPXKODFBMAYLM-ZRRGBYNUSA-N
XLogP3.88
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate (CID 155521050) is 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate is C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate?
The InChIKey is ZIPXKODFBMAYLM-ZRRGBYNUSA-N. The full InChI is InChI=1S/C23H31NO6/c1-15-4-9-19-22(2,12-10-20(26)23(19,3)14-25)18(15)11-13-30-21(27)16-5-7-17(8-6-16)24(28)29/h5-8,18-20,25-26H,1,4,9-14H2,2-3H3/t18-,19?,20-,22+,23+/m1/s1.
What are the key properties of 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate?
2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate has a molecular weight of 417.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl 4-nitrobenzoate is sourced from PubChem (CID 155521050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).