(2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene

C15H24 — CID 169447739

IUPAC(2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene
SMILES[2H]C1=C2C([2H])([2H])C[C@@H](C(=C)C)C[C@@]2(C)[C@H](C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1/i5D2,6D2,7D,9D2
InChIKeyQEBNYNLSCGVZOH-RCYSFBGBSA-N
MW211.40 g/mol
LogP4.73
Rot. Bonds1

About (2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene

(2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene (PubChem CID 169447739) has the molecular formula C15H24 and a molecular weight of 211.40 g/mol. Its IUPAC name is (2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene.

Molecular Properties

Compound Name(2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene
PubChem CID169447739
Molecular FormulaC15H24
Molecular Weight211.40 g/mol
Exact Mass211.23
IUPAC Name(2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene
SMILES[2H]C1=C2C([2H])([2H])C[C@@H](C(=C)C)C[C@@]2(C)[C@H](C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1/i5D2,6D2,7D,9D2
InChIKeyQEBNYNLSCGVZOH-RCYSFBGBSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene?
The IUPAC name of (2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene (CID 169447739) is (2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene.
What is the SMILES notation for (2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene?
The canonical SMILES for (2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene is [2H]C1=C2C([2H])([2H])C[C@@H](C(=C)C)C[C@@]2(C)[C@H](C)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of (2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene?
The InChIKey is QEBNYNLSCGVZOH-RCYSFBGBSA-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/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1/i5D2,6D2,7D,9D2.
What are the key properties of (2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene?
(2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene has a molecular weight of 211.40 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,8aS)-4,4,5,6,6,7,7-heptadeuterio-8,8a-dimethyl-2-prop-1-en-2-yl-1,2,3,8-tetrahydronaphthalene is sourced from PubChem (CID 169447739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).