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

C21H32 — CID 168801112

IUPAC(1S,4R)-4,5,7-trimethyl-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(C)cc(C)cc21
InChIInChI=1S/C21H32/c1-14(2)8-7-9-16(4)19-11-10-17(5)21-18(6)12-15(3)13-20(19)21/h8,12-13,16-17,19H,7,9-11H2,1-6H3/t16-,17+,19-/m0/s1
InChIKeySWHIIVJWJOULTA-SCTDSRPQSA-N
MW284.49 g/mol
LogP6.67
Rot. Bonds4

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

(1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 168801112) has the molecular formula C21H32 and a molecular weight of 284.49 g/mol. Its IUPAC name is (1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
PubChem CID168801112
Molecular FormulaC21H32
Molecular Weight284.49 g/mol
Exact Mass284.25
IUPAC Name(1S,4R)-4,5,7-trimethyl-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(C)cc(C)cc21
InChIInChI=1S/C21H32/c1-14(2)8-7-9-16(4)19-11-10-17(5)21-18(6)12-15(3)13-20(19)21/h8,12-13,16-17,19H,7,9-11H2,1-6H3/t16-,17+,19-/m0/s1
InChIKeySWHIIVJWJOULTA-SCTDSRPQSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.49
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-tetramethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 21029318
(4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 71595567
(1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene
CID 70686230
[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate
CID 44584537
[(2S,3S,4R,5S,6S)-4,5-dihydroxy-2-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-methyloxan-3-yl] acetate
CID 101247929
[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
CID 163018397
[(3R,4S,5S,6R)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
CID 11477080
(2S)-2-[(1S,4R)-4,7-dimethyl-5-methylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]propan-1-ol
CID 10923423
(5S,8R)-3,8-bis(hydroxymethyl)-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 14466279
(5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 163123434
(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 162195408
(1S,2S,5R)-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexan-1-ol
CID 57387115

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene (CID 168801112) is (1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1S,4R)-4,5,7-trimethyl-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(C)cc(C)cc21.
What is the InChIKey of (1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is SWHIIVJWJOULTA-SCTDSRPQSA-N. The full InChI is InChI=1S/C21H32/c1-14(2)8-7-9-16(4)19-11-10-17(5)21-18(6)12-15(3)13-20(19)21/h8,12-13,16-17,19H,7,9-11H2,1-6H3/t16-,17+,19-/m0/s1.
What are the key properties of (1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene?
(1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 284.49 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 168801112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).