(1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione

C21H26O4 — CID 124858250

IUPAC(1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione
SMILESCC(=O)[C@@H]1OC(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H26O4/c1-12(22)19-21(3)9-7-16-15(17(21)11-18(24)25-19)5-4-13-10-14(23)6-8-20(13,16)2/h6,8,10,15-17,19H,4-5,7,9,11H2,1-3H3/t15-,16+,17-,19+,20+,21+/m1/s1
InChIKeyMWNGEGBEVJTPIP-INWOFZLFSA-N
MW342.44 g/mol
LogP3.40
Rot. Bonds1

About (1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione

(1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione (PubChem CID 124858250) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione.

Molecular Properties

Compound Name(1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione
PubChem CID124858250
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione
SMILESCC(=O)[C@@H]1OC(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H26O4/c1-12(22)19-21(3)9-7-16-15(17(21)11-18(24)25-19)5-4-13-10-14(23)6-8-20(13,16)2/h6,8,10,15-17,19H,4-5,7,9,11H2,1-3H3/t15-,16+,17-,19+,20+,21+/m1/s1
InChIKeyMWNGEGBEVJTPIP-INWOFZLFSA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
The IUPAC name of (1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione (CID 124858250) is (1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione.
What is the SMILES notation for (1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
The canonical SMILES for (1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione is CC(=O)[C@@H]1OC(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
The InChIKey is MWNGEGBEVJTPIP-INWOFZLFSA-N. The full InChI is InChI=1S/C21H26O4/c1-12(22)19-21(3)9-7-16-15(17(21)11-18(24)25-19)5-4-13-10-14(23)6-8-20(13,16)2/h6,8,10,15-17,19H,4-5,7,9,11H2,1-3H3/t15-,16+,17-,19+,20+,21+/m1/s1.
What are the key properties of (1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
(1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione has a molecular weight of 342.44 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR,10aR,10bS,12aS)-1-acetyl-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene-3,8-dione is sourced from PubChem (CID 124858250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).