[(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate

C19H24O3 — CID 162983642

IUPAC[(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H24O3/c1-11(2)18(20)22-16-7-6-14-8-17-15(12(3)10-21-17)9-19(14,5)13(16)4/h6,10,13,16H,1,7-9H2,2-5H3/t13-,16-,19+/m0/s1
InChIKeyQQVRIMHAWJJLMU-IYJAJMOOSA-N
MW300.40 g/mol
LogP4.15
Rot. Bonds2

About [(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate

[(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate (PubChem CID 162983642) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is [(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate
PubChem CID162983642
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name[(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H24O3/c1-11(2)18(20)22-16-7-6-14-8-17-15(12(3)10-21-17)9-19(14,5)13(16)4/h6,10,13,16H,1,7-9H2,2-5H3/t13-,16-,19+/m0/s1
InChIKeyQQVRIMHAWJJLMU-IYJAJMOOSA-N
XLogP4.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(4aS,5R,6S,7S,8aS)-3,4a,5-trimethyl-6-(2-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] 2-methylbut-2-enoate
CID 162957906
1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one
CID 162932667
[(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163022414
(6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl) 2-methylbut-2-enoate
CID 75051981
(7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate
CID 163076601
[(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate
CID 162876583
[(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101388863
[(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
CID 162956291
2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 162860371
(4-methoxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylprop-2-enoate
CID 163033891
[(8R)-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] acetate
CID 91748551
[(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate
CID 162972349

Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate?
The IUPAC name of [(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate (CID 162983642) is [(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate?
The InChIKey is QQVRIMHAWJJLMU-IYJAJMOOSA-N. The full InChI is InChI=1S/C19H24O3/c1-11(2)18(20)22-16-7-6-14-8-17-15(12(3)10-21-17)9-19(14,5)13(16)4/h6,10,13,16H,1,7-9H2,2-5H3/t13-,16-,19+/m0/s1.
What are the key properties of [(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate?
[(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate has a molecular weight of 300.40 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162983642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).