(1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene

C27H34N2O5 — CID 70690377

IUPAC(1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc(C)cc21
InChIInChI=1S/C27H34N2O5/c1-17(2)7-6-8-19(4)24-10-9-20(5)27-25(24)11-18(3)12-26(27)34-16-21-13-22(28(30)31)15-23(14-21)29(32)33/h7,11-15,19-20,24H,6,8-10,16H2,1-5H3/t19-,20+,24-/m0/s1
InChIKeyJQQVABDLPXUDTD-ROKPMTFOSA-N
MW466.58 g/mol
LogP7.75
Rot. Bonds9

About (1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene

(1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 70690377) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
PubChem CID70690377
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc(C)cc21
InChIInChI=1S/C27H34N2O5/c1-17(2)7-6-8-19(4)24-10-9-20(5)27-25(24)11-18(3)12-26(27)34-16-21-13-22(28(30)31)15-23(14-21)29(32)33/h7,11-15,19-20,24H,6,8-10,16H2,1-5H3/t19-,20+,24-/m0/s1
InChIKeyJQQVABDLPXUDTD-ROKPMTFOSA-N
XLogP7.75
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene (CID 70690377) is (1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene is CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc(C)cc21.
What is the InChIKey of (1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JQQVABDLPXUDTD-ROKPMTFOSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-17(2)7-6-8-19(4)24-10-9-20(5)27-25(24)11-18(3)12-26(27)34-16-21-13-22(28(30)31)15-23(14-21)29(32)33/h7,11-15,19-20,24H,6,8-10,16H2,1-5H3/t19-,20+,24-/m0/s1.
What are the key properties of (1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
(1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 466.58 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-5-[(3,5-dinitrophenyl)methoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 70690377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).