(+)-5-Epi-Aristolochene

C15H24 — CID 5460659

IUPAC(4R,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESC[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C
InChIInChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1
InChIKeyYONHOSLUBQJXPR-UMVBOHGHSA-N
MW204.35 g/mol
LogP5.20
Rot. Bonds1

About (+)-5-Epi-Aristolochene

(+)-5-Epi-Aristolochene (PubChem CID 5460659) has the molecular formula C15H24 and a molecular weight of 204.35 g/mol. Its IUPAC name is (4R,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(+)-5-Epi-Aristolochene
PubChem CID5460659
Molecular FormulaC15H24
Molecular Weight204.35 g/mol
Exact Mass204.19
IUPAC Name(4R,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESC[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C
InChIInChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1
InChIKeyYONHOSLUBQJXPR-UMVBOHGHSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity297

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500204.35
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (+)-5-Epi-Aristolochene?
The IUPAC name of (+)-5-Epi-Aristolochene (CID 5460659) is (4R,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene.
What is the SMILES notation for (+)-5-Epi-Aristolochene?
The canonical SMILES for (+)-5-Epi-Aristolochene is C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C.
What is the InChIKey of (+)-5-Epi-Aristolochene?
The InChIKey is YONHOSLUBQJXPR-UMVBOHGHSA-N. The full InChI is InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1.
What are the key properties of (+)-5-Epi-Aristolochene?
(+)-5-Epi-Aristolochene has a molecular weight of 204.35 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (+)-5-Epi-Aristolochene is sourced from PubChem (CID 5460659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).