(1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione

C20H28O3 — CID 11438483

IUPAC(1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione
SMILESC[C@@H]1OC(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O3/c1-12-19(2)9-7-16-15(17(19)11-18(22)23-12)5-4-13-10-14(21)6-8-20(13,16)3/h10,12,15-17H,4-9,11H2,1-3H3/t12-,15+,16-,17-,19+,20-/m0/s1
InChIKeyGYZZYPSHTPOCSM-JHXXRYTESA-N
MW316.44 g/mol
LogP4.06
Rot. Bonds

About (1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione

(1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione (PubChem CID 11438483) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione.

Molecular Properties

Compound Name(1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione
PubChem CID11438483
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione
SMILESC[C@@H]1OC(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O3/c1-12-19(2)9-7-16-15(17(19)11-18(22)23-12)5-4-13-10-14(21)6-8-20(13,16)3/h10,12,15-17H,4-9,11H2,1-3H3/t12-,15+,16-,17-,19+,20-/m0/s1
InChIKeyGYZZYPSHTPOCSM-JHXXRYTESA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
The IUPAC name of (1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione (CID 11438483) is (1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione.
What is the SMILES notation for (1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
The canonical SMILES for (1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione is C[C@@H]1OC(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
The InChIKey is GYZZYPSHTPOCSM-JHXXRYTESA-N. The full InChI is InChI=1S/C20H28O3/c1-12-19(2)9-7-16-15(17(19)11-18(22)23-12)5-4-13-10-14(21)6-8-20(13,16)3/h10,12,15-17H,4-9,11H2,1-3H3/t12-,15+,16-,17-,19+,20-/m0/s1.
What are the key properties of (1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
(1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione has a molecular weight of 316.44 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione is sourced from PubChem (CID 11438483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).