(3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran

C20H24O — CID 15385837

IUPAC(3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran
SMILESCC(C)=C1C=C[C@@]2(C)C(/C=C/c3ccccc3)OC[C@H]2C1
InChIInChI=1S/C20H24O/c1-15(2)17-11-12-20(3)18(13-17)14-21-19(20)10-9-16-7-5-4-6-8-16/h4-12,18-19H,13-14H2,1-3H3/b10-9+/t18-,19?,20-/m1/s1
InChIKeyZLCUJQTZFVZILJ-WJJZVWBASA-N
MW280.41 g/mol
LogP5.02
Rot. Bonds2

About (3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran

(3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran (PubChem CID 15385837) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is (3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran
PubChem CID15385837
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name(3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran
SMILESCC(C)=C1C=C[C@@]2(C)C(/C=C/c3ccccc3)OC[C@H]2C1
InChIInChI=1S/C20H24O/c1-15(2)17-11-12-20(3)18(13-17)14-21-19(20)10-9-16-7-5-4-6-8-16/h4-12,18-19H,13-14H2,1-3H3/b10-9+/t18-,19?,20-/m1/s1
InChIKeyZLCUJQTZFVZILJ-WJJZVWBASA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 6043851
(3S,3aR,6R,6aR)-3,6-bis(2-phenylethenyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 170021549
(3R,4S,5R)-2-(2-phenylethenyl)oxane-3,4,5-triol
CID 139734184
(2R)-2-[(E)-1-phenylprop-1-en-2-yl]oxirane
CID 178197611
(1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane
CID 101240775
(5S)-5-methyl-5-phenyl-2-[(E)-2-phenylethenyl]oxane
CID 138980021
3-[(E)-2-phenylethenyl]oxetane
CID 132578776
(1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane
CID 102095400
4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxolane
CID 6017272
5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 56840412
3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione
CID 2946381
5-hydroxy-1,5-dimethyl-2-[(E)-2-phenylethenyl]piperidin-4-one
CID 6057979

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran?
The IUPAC name of (3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran (CID 15385837) is (3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran.
What is the SMILES notation for (3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran?
The canonical SMILES for (3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran is CC(C)=C1C=C[C@@]2(C)C(/C=C/c3ccccc3)OC[C@H]2C1.
What is the InChIKey of (3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran?
The InChIKey is ZLCUJQTZFVZILJ-WJJZVWBASA-N. The full InChI is InChI=1S/C20H24O/c1-15(2)17-11-12-20(3)18(13-17)14-21-19(20)10-9-16-7-5-4-6-8-16/h4-12,18-19H,13-14H2,1-3H3/b10-9+/t18-,19?,20-/m1/s1.
What are the key properties of (3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran?
(3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran has a molecular weight of 280.41 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran is sourced from PubChem (CID 15385837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).