(7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene

C20H32 — CID 138964732

IUPAC(7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene
SMILESC=C/C(C)=C\C[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C20H32/c1-7-15(2)12-14-20(6)16(3)10-11-17-18(20)9-8-13-19(17,4)5/h7,11-12,16,18H,1,8-10,13-14H2,2-6H3/b15-12-/t16-,18+,20+/m0/s1
InChIKeyMKNNYJPUJQVMEI-TWEXFIIXSA-N
MW272.48 g/mol
LogP6.31
Rot. Bonds3

About (7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene

(7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene (PubChem CID 138964732) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene.

Molecular Properties

Compound Name(7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene
PubChem CID138964732
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene
SMILESC=C/C(C)=C\C[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C20H32/c1-7-15(2)12-14-20(6)16(3)10-11-17-18(20)9-8-13-19(17,4)5/h7,11-12,16,18H,1,8-10,13-14H2,2-6H3/b15-12-/t16-,18+,20+/m0/s1
InChIKeyMKNNYJPUJQVMEI-TWEXFIIXSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-5-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)pent-2-enyl] phosphono hydrogen phosphate
CID 74344292
(1S,2R,3R)-2,3-dimethyl-2-[(2Z)-3-methylpenta-2,4-dienyl]cyclohexan-1-ol
CID 101485697
2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol
CID 10566454
3,4,8,8a-tetramethyl-4-(3-methylpenta-2,4-dienyl)-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
CID 85434292
(1S,3S,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
CID 101345915
[(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] benzoate
CID 73353788
(2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one
CID 101240052
(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one
CID 11485872
[2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate
CID 56926962
(1S,2R,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 163078293
[(1R,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
CID 172883439
(2S,4aS,4bR,10aS)-2-ethenyl-2,8,8-trimethyl-1,3,4,4a,4b,5,6,7,10,10a-decahydrophenanthrene
CID 101042420

Frequently Asked Questions

What is the IUPAC name of (7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene?
The IUPAC name of (7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene (CID 138964732) is (7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene.
What is the SMILES notation for (7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene?
The canonical SMILES for (7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene is C=C/C(C)=C\C[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C.
What is the InChIKey of (7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene?
The InChIKey is MKNNYJPUJQVMEI-TWEXFIIXSA-N. The full InChI is InChI=1S/C20H32/c1-7-15(2)12-14-20(6)16(3)10-11-17-18(20)9-8-13-19(17,4)5/h7,11-12,16,18H,1,8-10,13-14H2,2-6H3/b15-12-/t16-,18+,20+/m0/s1.
What are the key properties of (7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene?
(7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene has a molecular weight of 272.48 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene is sourced from PubChem (CID 138964732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).