1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate

C19H24O8 — CID 59593728

IUPAC1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OC1CC2CC1C1C(=O)OCC21
InChIInChI=1S/C19H24O8/c1-10(2)18(22)25-6-5-24-15(20)3-4-16(21)27-14-8-11-7-12(14)17-13(11)9-26-19(17)23/h11-14,17H,1,3-9H2,2H3
InChIKeyBIDSCSIXSAYXNV-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.17
Rot. Bonds8

About 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate

1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate (PubChem CID 59593728) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate
PubChem CID59593728
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OC1CC2CC1C1C(=O)OCC21
InChIInChI=1S/C19H24O8/c1-10(2)18(22)25-6-5-24-15(20)3-4-16(21)27-14-8-11-7-12(14)17-13(11)9-26-19(17)23/h11-14,17H,1,3-9H2,2H3
InChIKeyBIDSCSIXSAYXNV-UHFFFAOYSA-N
XLogP1.17
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
CID 126487493
4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 59616357
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
CID 71001624
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
(9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 22168866
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
9-ethenoxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 22034576
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
(10-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 22168867
4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 176837731
[(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 134546024
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate?
The IUPAC name of 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate (CID 59593728) is 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate.
What is the SMILES notation for 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate?
The canonical SMILES for 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate is C=C(C)C(=O)OCCOC(=O)CCC(=O)OC1CC2CC1C1C(=O)OCC21.
What is the InChIKey of 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate?
The InChIKey is BIDSCSIXSAYXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O8/c1-10(2)18(22)25-6-5-24-15(20)3-4-16(21)27-14-8-11-7-12(14)17-13(11)9-26-19(17)23/h11-14,17H,1,3-9H2,2H3.
What are the key properties of 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate?
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate has a molecular weight of 380.39 g/mol, XLogP of 1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate is sourced from PubChem (CID 59593728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).