7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C24H26O3 — CID 4610400

IUPAC7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CCc1cccc(C2C(C=C)=CCC3C(=O)C(C)=C(C)C(=O)C32C)c1O
InChIInChI=1S/C24H26O3/c1-6-9-17-10-8-11-18(22(17)26)20-16(7-2)12-13-19-21(25)14(3)15(4)23(27)24(19,20)5/h6-8,10-12,19-20,26H,1-2,9,13H2,3-5H3
InChIKeyRMXPYEGDZQUVEZ-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.83
Rot. Bonds4

About 7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 4610400) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID4610400
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CCc1cccc(C2C(C=C)=CCC3C(=O)C(C)=C(C)C(=O)C32C)c1O
InChIInChI=1S/C24H26O3/c1-6-9-17-10-8-11-18(22(17)26)20-16(7-2)12-13-19-21(25)14(3)15(4)23(27)24(19,20)5/h6-8,10-12,19-20,26H,1-2,9,13H2,3-5H3
InChIKeyRMXPYEGDZQUVEZ-UHFFFAOYSA-N
XLogP4.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.83
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 7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of 7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 4610400) is 7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for 7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for 7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is C=CCc1cccc(C2C(C=C)=CCC3C(=O)C(C)=C(C)C(=O)C32C)c1O.
What is the InChIKey of 7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is RMXPYEGDZQUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3/c1-6-9-17-10-8-11-18(22(17)26)20-16(7-2)12-13-19-21(25)14(3)15(4)23(27)24(19,20)5/h6-8,10-12,19-20,26H,1-2,9,13H2,3-5H3.
What are the key properties of 7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 362.47 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 4610400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).