(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C22H24O4 — CID 6637610

IUPAC(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C(C)=CC(=O)[C@@]2(C)[C@H]1c1ccc(O)c(OCC)c1
InChIInChI=1S/C22H24O4/c1-5-14-7-9-16-21(25)13(3)11-19(24)22(16,4)20(14)15-8-10-17(23)18(12-15)26-6-2/h5,7-8,10-12,16,20,23H,1,6,9H2,2-4H3/t16-,20+,22-/m0/s1
InChIKeyCOSSDWSBPUQCTM-AQKFKSFVSA-N
MW352.43 g/mol
LogP4.11
Rot. Bonds4

About (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 6637610) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID6637610
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C(C)=CC(=O)[C@@]2(C)[C@H]1c1ccc(O)c(OCC)c1
InChIInChI=1S/C22H24O4/c1-5-14-7-9-16-21(25)13(3)11-19(24)22(16,4)20(14)15-8-10-17(23)18(12-15)26-6-2/h5,7-8,10-12,16,20,23H,1,6,9H2,2-4H3/t16-,20+,22-/m0/s1
InChIKeyCOSSDWSBPUQCTM-AQKFKSFVSA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637605
7-ethenyl-8-[4-(2-hydroxyethoxy)phenyl]-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4056743
(4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637593
7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4620387
7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4114065
7-ethenyl-8-[2-(2-hydroxyethoxy)phenyl]-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 3662172
(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione
CID 6637730
(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-hydroxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 3306664
(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
(4aS,8R,8aR)-8a-bromo-7-ethenyl-8-(2-hydroxy-4-methoxyphenyl)-3-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637511
7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4129839

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 6637610) is (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is C=CC1=CC[C@H]2C(=O)C(C)=CC(=O)[C@@]2(C)[C@H]1c1ccc(O)c(OCC)c1.
What is the InChIKey of (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is COSSDWSBPUQCTM-AQKFKSFVSA-N. The full InChI is InChI=1S/C22H24O4/c1-5-14-7-9-16-21(25)13(3)11-19(24)22(16,4)20(14)15-8-10-17(23)18(12-15)26-6-2/h5,7-8,10-12,16,20,23H,1,6,9H2,2-4H3/t16-,20+,22-/m0/s1.
What are the key properties of (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 352.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 6637610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).