[(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate

C27H33NO4 — CID 70692544

IUPAC[(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc(C)cc21
InChIInChI=1S/C27H33NO4/c1-17(2)7-6-8-19(4)23-14-9-20(5)26-24(23)15-18(3)16-25(26)32-27(29)21-10-12-22(13-11-21)28(30)31/h7,10-13,15-16,19-20,23H,6,8-9,14H2,1-5H3/t19-,20+,23-/m0/s1
InChIKeySOSJAEHGNQEDSZ-MZKRTTBSSA-N
MW435.56 g/mol
LogP7.49
Rot. Bonds7

About [(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate

[(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate (PubChem CID 70692544) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is [(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate
PubChem CID70692544
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name[(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc(C)cc21
InChIInChI=1S/C27H33NO4/c1-17(2)7-6-8-19(4)23-14-9-20(5)26-24(23)15-18(3)16-25(26)32-27(29)21-10-12-22(13-11-21)28(30)31/h7,10-13,15-16,19-20,23H,6,8-9,14H2,1-5H3/t19-,20+,23-/m0/s1
InChIKeySOSJAEHGNQEDSZ-MZKRTTBSSA-N
XLogP7.49
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate?
The IUPAC name of [(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate (CID 70692544) is [(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate.
What is the SMILES notation for [(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate?
The canonical SMILES for [(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate is CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc(C)cc21.
What is the InChIKey of [(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate?
The InChIKey is SOSJAEHGNQEDSZ-MZKRTTBSSA-N. The full InChI is InChI=1S/C27H33NO4/c1-17(2)7-6-8-19(4)23-14-9-20(5)26-24(23)15-18(3)16-25(26)32-27(29)21-10-12-22(13-11-21)28(30)31/h7,10-13,15-16,19-20,23H,6,8-9,14H2,1-5H3/t19-,20+,23-/m0/s1.
What are the key properties of [(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate?
[(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate has a molecular weight of 435.56 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-nitrobenzoate is sourced from PubChem (CID 70692544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).