(4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene

C16H26O — CID 59889938

IUPAC(4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene
SMILESCOC1=C(C)C(C)CC2C(C)(C)C=CC[C@]12C
InChIInChI=1S/C16H26O/c1-11-10-13-15(3,4)8-7-9-16(13,5)14(17-6)12(11)2/h7-8,11,13H,9-10H2,1-6H3/t11?,13?,16-/m0/s1
InChIKeyXDIQWFLXYMWXCD-TZDAIYRESA-N
MW234.38 g/mol
LogP4.56
Rot. Bonds1

About (4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene

(4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene (PubChem CID 59889938) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene.

Molecular Properties

Compound Name(4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene
PubChem CID59889938
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene
SMILESCOC1=C(C)C(C)CC2C(C)(C)C=CC[C@]12C
InChIInChI=1S/C16H26O/c1-11-10-13-15(3,4)8-7-9-16(13,5)14(17-6)12(11)2/h7-8,11,13H,9-10H2,1-6H3/t11?,13?,16-/m0/s1
InChIKeyXDIQWFLXYMWXCD-TZDAIYRESA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene?
The IUPAC name of (4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene (CID 59889938) is (4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene.
What is the SMILES notation for (4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene?
The canonical SMILES for (4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene is COC1=C(C)C(C)CC2C(C)(C)C=CC[C@]12C.
What is the InChIKey of (4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene?
The InChIKey is XDIQWFLXYMWXCD-TZDAIYRESA-N. The full InChI is InChI=1S/C16H26O/c1-11-10-13-15(3,4)8-7-9-16(13,5)14(17-6)12(11)2/h7-8,11,13H,9-10H2,1-6H3/t11?,13?,16-/m0/s1.
What are the key properties of (4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene?
(4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene has a molecular weight of 234.38 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene is sourced from PubChem (CID 59889938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).