(1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran

C16H18O2 — CID 46878684

IUPAC(1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran
SMILESC=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3ccco3)[C@@H]21
InChIInChI=1S/C16H18O2/c1-10(2)12-7-6-11(3)13-9-18-16(15(12)13)14-5-4-8-17-14/h4-6,8-9,12,15-16H,1,7H2,2-3H3/t12-,15-,16+/m1/s1
InChIKeyIUKXJCWMODXLKC-WQVCFCJDSA-N
MW242.32 g/mol
LogP4.39
Rot. Bonds2

About (1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran

(1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran (PubChem CID 46878684) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran
PubChem CID46878684
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran
SMILESC=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3ccco3)[C@@H]21
InChIInChI=1S/C16H18O2/c1-10(2)12-7-6-11(3)13-9-18-16(15(12)13)14-5-4-8-17-14/h4-6,8-9,12,15-16H,1,7H2,2-3H3/t12-,15-,16+/m1/s1
InChIKeyIUKXJCWMODXLKC-WQVCFCJDSA-N
XLogP4.39
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The IUPAC name of (1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran (CID 46878684) is (1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran.
What is the SMILES notation for (1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The canonical SMILES for (1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran is C=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3ccco3)[C@@H]21.
What is the InChIKey of (1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The InChIKey is IUKXJCWMODXLKC-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H18O2/c1-10(2)12-7-6-11(3)13-9-18-16(15(12)13)14-5-4-8-17-14/h4-6,8-9,12,15-16H,1,7H2,2-3H3/t12-,15-,16+/m1/s1.
What are the key properties of (1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
(1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran has a molecular weight of 242.32 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,7aR)-1-(furan-2-yl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran is sourced from PubChem (CID 46878684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).