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

C20H19FO3 — CID 6637605

IUPAC(4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-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(F)c1
InChIInChI=1S/C20H19FO3/c1-4-12-5-7-14-19(24)11(2)9-17(23)20(14,3)18(12)13-6-8-16(22)15(21)10-13/h4-6,8-10,14,18,22H,1,7H2,2-3H3/t14-,18+,20-/m0/s1
InChIKeyPDRSZZWHQPNRQJ-QMIHWGKISA-N
MW326.37 g/mol
LogP3.85
Rot. Bonds2

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

(4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 6637605) has the molecular formula C20H19FO3 and a molecular weight of 326.37 g/mol. Its IUPAC name is (4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID6637605
Molecular FormulaC20H19FO3
Molecular Weight326.37 g/mol
Exact Mass326.13
IUPAC Name(4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-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(F)c1
InChIInChI=1S/C20H19FO3/c1-4-12-5-7-14-19(24)11(2)9-17(23)20(14,3)18(12)13-6-8-16(22)15(21)10-13/h4-6,8-10,14,18,22H,1,7H2,2-3H3/t14-,18+,20-/m0/s1
InChIKeyPDRSZZWHQPNRQJ-QMIHWGKISA-N
XLogP3.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 6637605) is (4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-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-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-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(F)c1.
What is the InChIKey of (4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is PDRSZZWHQPNRQJ-QMIHWGKISA-N. The full InChI is InChI=1S/C20H19FO3/c1-4-12-5-7-14-19(24)11(2)9-17(23)20(14,3)18(12)13-6-8-16(22)15(21)10-13/h4-6,8-10,14,18,22H,1,7H2,2-3H3/t14-,18+,20-/m0/s1.
What are the key properties of (4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 326.37 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 6637605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).