[(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate

C17H22O3 — CID 162979175

IUPAC[(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@H](C=C1C)Cc1occc1C2(C)C
InChIInChI=1S/C17H22O3/c1-10-7-12-8-16-13(5-6-19-16)17(3,4)14(12)9-15(10)20-11(2)18/h5-7,12,14-15H,8-9H2,1-4H3/t12-,14-,15+/m1/s1
InChIKeyCTFFVYUINIRCHH-YUELXQCFSA-N
MW274.36 g/mol
LogP3.63
Rot. Bonds1

About [(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate

[(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate (PubChem CID 162979175) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate
PubChem CID162979175
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@H](C=C1C)Cc1occc1C2(C)C
InChIInChI=1S/C17H22O3/c1-10-7-12-8-16-13(5-6-19-16)17(3,4)14(12)9-15(10)20-11(2)18/h5-7,12,14-15H,8-9H2,1-4H3/t12-,14-,15+/m1/s1
InChIKeyCTFFVYUINIRCHH-YUELXQCFSA-N
XLogP3.63
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane
CID 173389079
(4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran
CID 14164422
[(2R,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate
CID 162930519
[(8R)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate
CID 91747336
[(1S,4aR,6S,7S,11bS)-4a,6,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 78210104
[(1S,2S,3S,5S,6R,8R,9S,10R,11S,12R)-9,10-diacetyloxy-12-hydroxy-2,5,6,12-tetramethyl-7,16-dioxapentacyclo[9.7.0.02,8.06,8.013,17]octadeca-13(17),14-dien-3-yl] acetate
CID 11663180
[(1S,2R,3R,4R,5R,7R,8S,9R,11S,12E,14R,17S)-7,9-diacetyloxy-2,4,5-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] acetate
CID 177452965
[(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,13,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate
CID 44575448
(7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate
CID 86081564
methyl 1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
CID 72821411
(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
CID 75111168
[(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate
CID 162864361

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate (CID 162979175) is [(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@H](C=C1C)Cc1occc1C2(C)C.
What is the InChIKey of [(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is CTFFVYUINIRCHH-YUELXQCFSA-N. The full InChI is InChI=1S/C17H22O3/c1-10-7-12-8-16-13(5-6-19-16)17(3,4)14(12)9-15(10)20-11(2)18/h5-7,12,14-15H,8-9H2,1-4H3/t12-,14-,15+/m1/s1.
What are the key properties of [(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate?
[(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 162979175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).