ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate

C19H30O3 — CID 138981532

IUPACethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate
SMILESC=C(C)C[C@H]1O[C@@H](C(=O)OCC)[C@H]2[C@@H]1C(=C)CC[C@@H]2C(C)C
InChIInChI=1S/C19H30O3/c1-7-21-19(20)18-17-14(12(4)5)9-8-13(6)16(17)15(22-18)10-11(2)3/h12,14-18H,2,6-10H2,1,3-5H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyARLAFNXISWZHIC-DUQPFJRNSA-N
MW306.45 g/mol
LogP4.14
Rot. Bonds5

About ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate

ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate (PubChem CID 138981532) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate
PubChem CID138981532
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nameethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate
SMILESC=C(C)C[C@H]1O[C@@H](C(=O)OCC)[C@H]2[C@@H]1C(=C)CC[C@@H]2C(C)C
InChIInChI=1S/C19H30O3/c1-7-21-19(20)18-17-14(12(4)5)9-8-13(6)16(17)15(22-18)10-11(2)3/h12,14-18H,2,6-10H2,1,3-5H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyARLAFNXISWZHIC-DUQPFJRNSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol
CID 139114976
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
diethyl (4S,5S)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate
CID 22852087
ethyl (2R,3R,4R)-3-hydroxy-4-propan-2-yloxolane-2-carboxylate
CID 102316905
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl 3-methylidenepyrrolidine-2-carboxylate
CID 23178513
[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 14313366
[(1S,2R,6R,7R,8R,9R,12R,14R)-12,14-dihydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 54598001
[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 154730802
ethyl (2S)-2-propan-2-ylcyclopentane-1-carboxylate
CID 89296898
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
CID 58682733
ethyl (2R,3S,5S,6S)-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane-3-carboxylate
CID 57338512

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate?
The IUPAC name of ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate (CID 138981532) is ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate.
What is the SMILES notation for ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate?
The canonical SMILES for ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate is C=C(C)C[C@H]1O[C@@H](C(=O)OCC)[C@H]2[C@@H]1C(=C)CC[C@@H]2C(C)C.
What is the InChIKey of ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate?
The InChIKey is ARLAFNXISWZHIC-DUQPFJRNSA-N. The full InChI is InChI=1S/C19H30O3/c1-7-21-19(20)18-17-14(12(4)5)9-8-13(6)16(17)15(22-18)10-11(2)3/h12,14-18H,2,6-10H2,1,3-5H3/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate?
ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R,3aR,7R,7aR)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate is sourced from PubChem (CID 138981532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).