(3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one

C19H22O3 — CID 122366848

IUPAC(3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
SMILESCC1=C[C@H]2OC3=C(C(=O)CC(C)(C)C3)[C@H]2C1c1ccc(C)o1
InChIInChI=1S/C19H22O3/c1-10-7-14-18(16(10)13-6-5-11(2)21-13)17-12(20)8-19(3,4)9-15(17)22-14/h5-7,14,16,18H,8-9H2,1-4H3/t14-,16?,18-/m1/s1
InChIKeyDYROTPWLWFUWQV-OXPKRCOGSA-N
MW298.38 g/mol
LogP4.29
Rot. Bonds1

About (3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one

(3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one (PubChem CID 122366848) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
PubChem CID122366848
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
SMILESCC1=C[C@H]2OC3=C(C(=O)CC(C)(C)C3)[C@H]2C1c1ccc(C)o1
InChIInChI=1S/C19H22O3/c1-10-7-14-18(16(10)13-6-5-11(2)21-13)17-12(20)8-19(3,4)9-15(17)22-14/h5-7,14,16,18H,8-9H2,1-4H3/t14-,16?,18-/m1/s1
InChIKeyDYROTPWLWFUWQV-OXPKRCOGSA-N
XLogP4.29
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one with MolForge

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Related Compounds

ethyl (4R)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7426878
9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 126476571
(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 124896085
(5S)-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874258
(5R)-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874257
2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3107511
(5S)-2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1016486
(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
CID 10082122
6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693031
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066

Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one?
The IUPAC name of (3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one (CID 122366848) is (3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one.
What is the SMILES notation for (3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one?
The canonical SMILES for (3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one is CC1=C[C@H]2OC3=C(C(=O)CC(C)(C)C3)[C@H]2C1c1ccc(C)o1.
What is the InChIKey of (3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one?
The InChIKey is DYROTPWLWFUWQV-OXPKRCOGSA-N. The full InChI is InChI=1S/C19H22O3/c1-10-7-14-18(16(10)13-6-5-11(2)21-13)17-12(20)8-19(3,4)9-15(17)22-14/h5-7,14,16,18H,8-9H2,1-4H3/t14-,16?,18-/m1/s1.
What are the key properties of (3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one?
(3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one has a molecular weight of 298.38 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-2,6,6-trimethyl-1-(5-methylfuran-2-yl)-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one is sourced from PubChem (CID 122366848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).