(4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one

C27H26O3 — CID 172879843

IUPAC(4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one
SMILESC=CCc1ccc(O)c(C2=C[C@]3(CC=C)c4cc(CC=C)ccc4O[C@@H]3CC2=O)c1
InChIInChI=1S/C27H26O3/c1-4-7-18-9-11-23(28)20(14-18)21-17-27(13-6-3)22-15-19(8-5-2)10-12-25(22)30-26(27)16-24(21)29/h4-6,9-12,14-15,17,26,28H,1-3,7-8,13,16H2/t26-,27-/m1/s1
InChIKeyNHYWMDUNLRSEAE-KAYWLYCHSA-N
MW398.50 g/mol
LogP5.48
Rot. Bonds7

About (4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one

(4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one (PubChem CID 172879843) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is (4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one.

Molecular Properties

Compound Name(4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one
PubChem CID172879843
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name(4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one
SMILESC=CCc1ccc(O)c(C2=C[C@]3(CC=C)c4cc(CC=C)ccc4O[C@@H]3CC2=O)c1
InChIInChI=1S/C27H26O3/c1-4-7-18-9-11-23(28)20(14-18)21-17-27(13-6-3)22-15-19(8-5-2)10-12-25(22)30-26(27)16-24(21)29/h4-6,9-12,14-15,17,26,28H,1-3,7-8,13,16H2/t26-,27-/m1/s1
InChIKeyNHYWMDUNLRSEAE-KAYWLYCHSA-N
XLogP5.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one?
The IUPAC name of (4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one (CID 172879843) is (4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one.
What is the SMILES notation for (4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one?
The canonical SMILES for (4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one is C=CCc1ccc(O)c(C2=C[C@]3(CC=C)c4cc(CC=C)ccc4O[C@@H]3CC2=O)c1.
What is the InChIKey of (4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one?
The InChIKey is NHYWMDUNLRSEAE-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H26O3/c1-4-7-18-9-11-23(28)20(14-18)21-17-27(13-6-3)22-15-19(8-5-2)10-12-25(22)30-26(27)16-24(21)29/h4-6,9-12,14-15,17,26,28H,1-3,7-8,13,16H2/t26-,27-/m1/s1.
What are the key properties of (4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one?
(4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one has a molecular weight of 398.50 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-2-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydrodibenzofuran-3-one is sourced from PubChem (CID 172879843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).