(1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione

C19H22O3 — CID 34175711

IUPAC(1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESC[C@H]1CO[C@@H]2c3ccc4c(c3C(=O)C(=O)[C@H]21)CCCC4(C)C
InChIInChI=1S/C19H22O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10,14,18H,4-5,8-9H2,1-3H3/t10-,14+,18+/m0/s1
InChIKeyIJSBKZLSTIFYIE-DGVXXNCNSA-N
MW298.38 g/mol
LogP3.39
Rot. Bonds

About (1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione

(1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 34175711) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name(1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID34175711
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESC[C@H]1CO[C@@H]2c3ccc4c(c3C(=O)C(=O)[C@H]21)CCCC4(C)C
InChIInChI=1S/C19H22O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10,14,18H,4-5,8-9H2,1-3H3/t10-,14+,18+/m0/s1
InChIKeyIJSBKZLSTIFYIE-DGVXXNCNSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione with MolForge

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Related Compounds

2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 71481762
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
1-amino-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 71481601
1-tert-butyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene
CID 162694173
1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174256276
(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 91824805
1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea
CID 141381053
5,15,15-trimethyl-3,8-dioxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),4,11(16),17-pentaene-7,9-dione
CID 14609844
7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174658596
2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid
CID 141471892
5,5-dimethyl-1,6,7,8-tetrahydroquinolin-2-one
CID 118143620
5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
CID 50938872

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of (1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione (CID 34175711) is (1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for (1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for (1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione is C[C@H]1CO[C@@H]2c3ccc4c(c3C(=O)C(=O)[C@H]21)CCCC4(C)C.
What is the InChIKey of (1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is IJSBKZLSTIFYIE-DGVXXNCNSA-N. The full InChI is InChI=1S/C19H22O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10,14,18H,4-5,8-9H2,1-3H3/t10-,14+,18+/m0/s1.
What are the key properties of (1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
(1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 298.38 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 34175711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).