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

C23H26O4 — CID 6637630

IUPAC(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-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]1c1cccc(OCC)c1O
InChIInChI=1S/C23H26O4/c1-6-15-11-12-17-20(24)13(3)14(4)22(26)23(17,5)19(15)16-9-8-10-18(21(16)25)27-7-2/h6,8-11,17,19,25H,1,7,12H2,2-5H3/t17-,19+,23+/m0/s1
InChIKeyREAHMZZSNJGILF-GEQKSPFYSA-N
MW366.46 g/mol
LogP4.50
Rot. Bonds4

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

(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 6637630) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID6637630
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-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]1c1cccc(OCC)c1O
InChIInChI=1S/C23H26O4/c1-6-15-11-12-17-20(24)13(3)14(4)22(26)23(17,5)19(15)16-9-8-10-18(21(16)25)27-7-2/h6,8-11,17,19,25H,1,7,12H2,2-5H3/t17-,19+,23+/m0/s1
InChIKeyREAHMZZSNJGILF-GEQKSPFYSA-N
XLogP4.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 6637630) is (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-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]1c1cccc(OCC)c1O.
What is the InChIKey of (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is REAHMZZSNJGILF-GEQKSPFYSA-N. The full InChI is InChI=1S/C23H26O4/c1-6-15-11-12-17-20(24)13(3)14(4)22(26)23(17,5)19(15)16-9-8-10-18(21(16)25)27-7-2/h6,8-11,17,19,25H,1,7,12H2,2-5H3/t17-,19+,23+/m0/s1.
What are the key properties of (4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aR,8R,8aS)-7-ethenyl-8-(3-ethoxy-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 366.46 g/mol, XLogP of 4.50, 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-2-hydroxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 6637630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).