(4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C23H26O5 — CID 6637652

IUPAC(4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C(C)=C(C)C(=O)[C@@]2(C)[C@H]1c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C23H26O5/c1-7-14-8-9-16-20(24)12(2)13(3)22(26)23(16,4)19(14)15-10-17(27-5)21(25)18(11-15)28-6/h7-8,10-11,16,19,25H,1,9H2,2-6H3/t16-,19+,23+/m0/s1
InChIKeyUHHFYJMHTVPYPG-XKDCRVNJSA-N
MW382.46 g/mol
LogP4.12
Rot. Bonds4

About (4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 6637652) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID6637652
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name(4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C(C)=C(C)C(=O)[C@@]2(C)[C@H]1c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C23H26O5/c1-7-14-8-9-16-20(24)12(2)13(3)22(26)23(16,4)19(14)15-10-17(27-5)21(25)18(11-15)28-6/h7-8,10-11,16,19,25H,1,9H2,2-6H3/t16-,19+,23+/m0/s1
InChIKeyUHHFYJMHTVPYPG-XKDCRVNJSA-N
XLogP4.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4129839
7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4114065
(4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637574
(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637630
7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4620387
(4aS,8R,8aR)-3,8a-dibromo-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6666401
7-ethenyl-8-(2-hydroxy-3-prop-2-enylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4610400
(4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637549
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641261
7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4624168
(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-3,5-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637278
(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637610

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 6637652) is (4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is C=CC1=CC[C@H]2C(=O)C(C)=C(C)C(=O)[C@@]2(C)[C@H]1c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of (4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is UHHFYJMHTVPYPG-XKDCRVNJSA-N. The full InChI is InChI=1S/C23H26O5/c1-7-14-8-9-16-20(24)12(2)13(3)22(26)23(16,4)19(14)15-10-17(27-5)21(25)18(11-15)28-6/h7-8,10-11,16,19,25H,1,9H2,2-6H3/t16-,19+,23+/m0/s1.
What are the key properties of (4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 382.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 6637652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).