(4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran

C13H22O — CID 145388063

IUPAC(4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran
SMILESC=C[C@@]1(C)CCC[C@]2(C)OC(C)CC12
InChIInChI=1S/C13H22O/c1-5-12(3)7-6-8-13(4)11(12)9-10(2)14-13/h5,10-11H,1,6-9H2,2-4H3/t10?,11?,12-,13-/m0/s1
InChIKeyCKVDYDNIINYXTJ-TYUFSLCMSA-N
MW194.32 g/mol
LogP3.55
Rot. Bonds1

About (4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran

(4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran (PubChem CID 145388063) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran.

Molecular Properties

Compound Name(4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran
PubChem CID145388063
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran
SMILESC=C[C@@]1(C)CCC[C@]2(C)OC(C)CC12
InChIInChI=1S/C13H22O/c1-5-12(3)7-6-8-13(4)11(12)9-10(2)14-13/h5,10-11H,1,6-9H2,2-4H3/t10?,11?,12-,13-/m0/s1
InChIKeyCKVDYDNIINYXTJ-TYUFSLCMSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.55
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 (4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran?
The IUPAC name of (4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran (CID 145388063) is (4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran.
What is the SMILES notation for (4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran?
The canonical SMILES for (4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran is C=C[C@@]1(C)CCC[C@]2(C)OC(C)CC12.
What is the InChIKey of (4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran?
The InChIKey is CKVDYDNIINYXTJ-TYUFSLCMSA-N. The full InChI is InChI=1S/C13H22O/c1-5-12(3)7-6-8-13(4)11(12)9-10(2)14-13/h5,10-11H,1,6-9H2,2-4H3/t10?,11?,12-,13-/m0/s1.
What are the key properties of (4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran?
(4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran has a molecular weight of 194.32 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS)-4-ethenyl-2,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1-benzofuran is sourced from PubChem (CID 145388063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).