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

C19H26O3 — CID 15908082

IUPAC(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)OC2
InChIInChI=1S/C19H26O3/c1-18-7-6-15-14(16(18)10-17(21)22-11-18)4-3-12-9-13(20)5-8-19(12,15)2/h9,14-16H,3-8,10-11H2,1-2H3/t14-,15+,16+,18-,19+/m1/s1
InChIKeyQWPRVBKJUOBZJQ-AKKLJKOSSA-N
MW302.41 g/mol
LogP3.67
Rot. Bonds

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

(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione (PubChem CID 15908082) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione.

Molecular Properties

Compound Name(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione
PubChem CID15908082
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)OC2
InChIInChI=1S/C19H26O3/c1-18-7-6-15-14(16(18)10-17(21)22-11-18)4-3-12-9-13(20)5-8-19(12,15)2/h9,14-16H,3-8,10-11H2,1-2H3/t14-,15+,16+,18-,19+/m1/s1
InChIKeyQWPRVBKJUOBZJQ-AKKLJKOSSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-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 (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
The IUPAC name of (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione (CID 15908082) is (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-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 (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
The canonical SMILES for (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)OC2.
What is the InChIKey of (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
The InChIKey is QWPRVBKJUOBZJQ-AKKLJKOSSA-N. The full InChI is InChI=1S/C19H26O3/c1-18-7-6-15-14(16(18)10-17(21)22-11-18)4-3-12-9-13(20)5-8-19(12,15)2/h9,14-16H,3-8,10-11H2,1-2H3/t14-,15+,16+,18-,19+/m1/s1.
What are the key properties of (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-dione?
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-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 302.41 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-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 15908082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).