(3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol

C27H28O3 — CID 172879849

IUPAC(3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)cc3c2O[C@H]2C[C@@H](O)C=C[C@@]32CC=C)c1
InChIInChI=1S/C27H28O3/c1-4-7-18-9-10-24(29)21(14-18)22-15-19(8-5-2)16-23-26(22)30-25-17-20(28)11-13-27(23,25)12-6-3/h4-6,9-11,13-16,20,25,28-29H,1-3,7-8,12,17H2/t20-,25-,27-/m0/s1
InChIKeyNATVLMBJRGUVLB-OICBGKIFSA-N
MW400.52 g/mol
LogP5.41
Rot. Bonds7

About (3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol

(3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol (PubChem CID 172879849) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol.

Molecular Properties

Compound Name(3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol
PubChem CID172879849
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name(3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)cc3c2O[C@H]2C[C@@H](O)C=C[C@@]32CC=C)c1
InChIInChI=1S/C27H28O3/c1-4-7-18-9-10-24(29)21(14-18)22-15-19(8-5-2)16-23-26(22)30-25-17-20(28)11-13-27(23,25)12-6-3/h4-6,9-11,13-16,20,25,28-29H,1-3,7-8,12,17H2/t20-,25-,27-/m0/s1
InChIKeyNATVLMBJRGUVLB-OICBGKIFSA-N
XLogP5.41
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol?
The IUPAC name of (3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol (CID 172879849) is (3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol.
What is the SMILES notation for (3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol?
The canonical SMILES for (3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol is C=CCc1ccc(O)c(-c2cc(CC=C)cc3c2O[C@H]2C[C@@H](O)C=C[C@@]32CC=C)c1.
What is the InChIKey of (3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol?
The InChIKey is NATVLMBJRGUVLB-OICBGKIFSA-N. The full InChI is InChI=1S/C27H28O3/c1-4-7-18-9-10-24(29)21(14-18)22-15-19(8-5-2)16-23-26(22)30-25-17-20(28)11-13-27(23,25)12-6-3/h4-6,9-11,13-16,20,25,28-29H,1-3,7-8,12,17H2/t20-,25-,27-/m0/s1.
What are the key properties of (3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol?
(3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol has a molecular weight of 400.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,9bS)-6-(2-hydroxy-5-prop-2-enylphenyl)-8,9b-bis(prop-2-enyl)-4,4a-dihydro-3H-dibenzofuran-3-ol is sourced from PubChem (CID 172879849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).