[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate

C19H24O5 — CID 166881113

IUPAC[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)O[C@@H]2CO[C@@H]3CCO[C@@H]32)cc1
InChIInChI=1S/C19H24O5/c1-2-3-11-21-15-7-4-14(5-8-15)6-9-18(20)24-17-13-23-16-10-12-22-19(16)17/h4-9,16-17,19H,2-3,10-13H2,1H3/b9-6+/t16-,17-,19+/m1/s1
InChIKeyYFANIOQNZBKRMN-UGLMAJALSA-N
MW332.40 g/mol
LogP2.98
Rot. Bonds7

About [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate

[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate (PubChem CID 166881113) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate
PubChem CID166881113
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)O[C@@H]2CO[C@@H]3CCO[C@@H]32)cc1
InChIInChI=1S/C19H24O5/c1-2-3-11-21-15-7-4-14(5-8-15)6-9-18(20)24-17-13-23-16-10-12-22-19(16)17/h4-9,16-17,19H,2-3,10-13H2,1H3/b9-6+/t16-,17-,19+/m1/s1
InChIKeyYFANIOQNZBKRMN-UGLMAJALSA-N
XLogP2.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(3R,3aS,6R,6aS)-6-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxy-6a-methyl-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 170214795
[6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 76745950
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate
CID 144610374
[(3R,3aR,6R,6aR)-6-[3-(4-methylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methylphenyl)prop-2-enoate
CID 59076001
[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174114735
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(Z)-4-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 144610402
3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid
CID 123808483
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate
CID 90731148
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]phosphanyl-(4-hexoxyphenyl)methanone
CID 71051509
N-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-hexoxybenzeneamine oxide
CID 163527147
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate?
The IUPAC name of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate (CID 166881113) is [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate?
The canonical SMILES for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)O[C@@H]2CO[C@@H]3CCO[C@@H]32)cc1.
What is the InChIKey of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate?
The InChIKey is YFANIOQNZBKRMN-UGLMAJALSA-N. The full InChI is InChI=1S/C19H24O5/c1-2-3-11-21-15-7-4-14(5-8-15)6-9-18(20)24-17-13-23-16-10-12-22-19(16)17/h4-9,16-17,19H,2-3,10-13H2,1H3/b9-6+/t16-,17-,19+/m1/s1.
What are the key properties of [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate?
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate has a molecular weight of 332.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate is sourced from PubChem (CID 166881113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).