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

C21H22O4 — CID 6637555

IUPAC(4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C=C(C)C(=O)[C@@]2(C)[C@H]1c1cc(OC)ccc1O
InChIInChI=1S/C21H22O4/c1-5-13-6-8-16-18(23)10-12(2)20(24)21(16,3)19(13)15-11-14(25-4)7-9-17(15)22/h5-7,9-11,16,19,22H,1,8H2,2-4H3/t16-,19+,21+/m0/s1
InChIKeyMXYQUOSGFOEPEX-LDQXTDLNSA-N
MW338.40 g/mol
LogP3.72
Rot. Bonds3

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

(4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 6637555) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID6637555
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CC[C@H]2C(=O)C=C(C)C(=O)[C@@]2(C)[C@H]1c1cc(OC)ccc1O
InChIInChI=1S/C21H22O4/c1-5-13-6-8-16-18(23)10-12(2)20(24)21(16,3)19(13)15-11-14(25-4)7-9-17(15)22/h5-7,9-11,16,19,22H,1,8H2,2-4H3/t16-,19+,21+/m0/s1
InChIKeyMXYQUOSGFOEPEX-LDQXTDLNSA-N
XLogP3.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.72
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-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 6637555) is (4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is C=CC1=CC[C@H]2C(=O)C=C(C)C(=O)[C@@]2(C)[C@H]1c1cc(OC)ccc1O.
What is the InChIKey of (4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is MXYQUOSGFOEPEX-LDQXTDLNSA-N. The full InChI is InChI=1S/C21H22O4/c1-5-13-6-8-16-18(23)10-12(2)20(24)21(16,3)19(13)15-11-14(25-4)7-9-17(15)22/h5-7,9-11,16,19,22H,1,8H2,2-4H3/t16-,19+,21+/m0/s1.
What are the key properties of (4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 338.40 g/mol, XLogP of 3.72, 3 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-(2-hydroxy-5-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 6637555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).