(1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione

C20H22O4 — CID 162644271

IUPAC(1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione
SMILESC=CC1=C(C)C(=O)C=C2C3=C(CC[C@]21OC)[C@](C)(OC)C(=O)C=C3
InChIInChI=1S/C20H22O4/c1-6-14-12(2)17(21)11-16-13-7-8-18(22)19(3,23-4)15(13)9-10-20(14,16)24-5/h6-8,11H,1,9-10H2,2-5H3/t19-,20+/m0/s1
InChIKeyZGRHUFNNIZTQGU-VQTJNVASSA-N
MW326.39 g/mol
LogP3.02
Rot. Bonds3

About (1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione

(1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione (PubChem CID 162644271) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione.

Molecular Properties

Compound Name(1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione
PubChem CID162644271
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione
SMILESC=CC1=C(C)C(=O)C=C2C3=C(CC[C@]21OC)[C@](C)(OC)C(=O)C=C3
InChIInChI=1S/C20H22O4/c1-6-14-12(2)17(21)11-16-13-7-8-18(22)19(3,23-4)15(13)9-10-20(14,16)24-5/h6-8,11H,1,9-10H2,2-5H3/t19-,20+/m0/s1
InChIKeyZGRHUFNNIZTQGU-VQTJNVASSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione?
The IUPAC name of (1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione (CID 162644271) is (1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione.
What is the SMILES notation for (1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione?
The canonical SMILES for (1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione is C=CC1=C(C)C(=O)C=C2C3=C(CC[C@]21OC)[C@](C)(OC)C(=O)C=C3.
What is the InChIKey of (1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione?
The InChIKey is ZGRHUFNNIZTQGU-VQTJNVASSA-N. The full InChI is InChI=1S/C20H22O4/c1-6-14-12(2)17(21)11-16-13-7-8-18(22)19(3,23-4)15(13)9-10-20(14,16)24-5/h6-8,11H,1,9-10H2,2-5H3/t19-,20+/m0/s1.
What are the key properties of (1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione?
(1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione has a molecular weight of 326.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-8-ethenyl-1,8a-dimethoxy-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-dione is sourced from PubChem (CID 162644271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).