(5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione

C20H24O3 — CID 134956147

IUPAC(5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione
SMILESCC1C(=O)Oc2ccc3c(c21)C(=O)C[C@H]1C(C)(C)CCC[C@]31C
InChIInChI=1S/C20H24O3/c1-11-16-14(23-18(11)22)7-6-12-17(16)13(21)10-15-19(2,3)8-5-9-20(12,15)4/h6-7,11,15H,5,8-10H2,1-4H3/t11?,15-,20+/m0/s1
InChIKeyQRHOJMGUCGNKBC-MMDBXUTCSA-N
MW312.41 g/mol
LogP4.38
Rot. Bonds

About (5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione

(5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione (PubChem CID 134956147) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione.

Molecular Properties

Compound Name(5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione
PubChem CID134956147
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione
SMILESCC1C(=O)Oc2ccc3c(c21)C(=O)C[C@H]1C(C)(C)CCC[C@]31C
InChIInChI=1S/C20H24O3/c1-11-16-14(23-18(11)22)7-6-12-17(16)13(21)10-15-19(2,3)8-5-9-20(12,15)4/h6-7,11,15H,5,8-10H2,1-4H3/t11?,15-,20+/m0/s1
InChIKeyQRHOJMGUCGNKBC-MMDBXUTCSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione with MolForge

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Related Compounds

(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134962714
(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 638511
(4aR,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163112070
(3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione
CID 177428549
(4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid
CID 76899962
(4aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134169933
(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione
CID 139591300
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
(4aR,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101029127
(1S,7aS,11aS)-1,5-dihydroxy-4-(hydroxymethyl)-8,8,11a-trimethyl-1,7,7a,9,10,11-hexahydronaphtho[1,2-e][2]benzofuran-3,6-dione
CID 10713534
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786
(4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101159547

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione?
The IUPAC name of (5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione (CID 134956147) is (5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione.
What is the SMILES notation for (5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione?
The canonical SMILES for (5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione is CC1C(=O)Oc2ccc3c(c21)C(=O)C[C@H]1C(C)(C)CCC[C@]31C.
What is the InChIKey of (5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione?
The InChIKey is QRHOJMGUCGNKBC-MMDBXUTCSA-N. The full InChI is InChI=1S/C20H24O3/c1-11-16-14(23-18(11)22)7-6-12-17(16)13(21)10-15-19(2,3)8-5-9-20(12,15)4/h6-7,11,15H,5,8-10H2,1-4H3/t11?,15-,20+/m0/s1.
What are the key properties of (5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione?
(5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione has a molecular weight of 312.41 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione is sourced from PubChem (CID 134956147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).