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

C22H22O — CID 46878683

IUPAC(1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-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](c3cccc4ccccc34)[C@@H]21
InChIInChI=1S/C22H22O/c1-14(2)17-12-11-15(3)20-13-23-22(21(17)20)19-10-6-8-16-7-4-5-9-18(16)19/h4-11,13,17,21-22H,1,12H2,2-3H3/t17-,21-,22+/m1/s1
InChIKeyFHDKKCYPMOPVOP-YHYVQYDKSA-N
MW302.42 g/mol
LogP5.95
Rot. Bonds2

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

(1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran (PubChem CID 46878683) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is (1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran
PubChem CID46878683
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name(1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-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](c3cccc4ccccc34)[C@@H]21
InChIInChI=1S/C22H22O/c1-14(2)17-12-11-15(3)20-13-23-22(21(17)20)19-10-6-8-16-7-4-5-9-18(16)19/h4-11,13,17,21-22H,1,12H2,2-3H3/t17-,21-,22+/m1/s1
InChIKeyFHDKKCYPMOPVOP-YHYVQYDKSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.95
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 (1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The IUPAC name of (1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran (CID 46878683) is (1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran.
What is the SMILES notation for (1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The canonical SMILES for (1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-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](c3cccc4ccccc34)[C@@H]21.
What is the InChIKey of (1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The InChIKey is FHDKKCYPMOPVOP-YHYVQYDKSA-N. The full InChI is InChI=1S/C22H22O/c1-14(2)17-12-11-15(3)20-13-23-22(21(17)20)19-10-6-8-16-7-4-5-9-18(16)19/h4-11,13,17,21-22H,1,12H2,2-3H3/t17-,21-,22+/m1/s1.
What are the key properties of (1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
(1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran has a molecular weight of 302.42 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,7aR)-4-methyl-1-naphthalen-1-yl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran is sourced from PubChem (CID 46878683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).