[3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate

C21H30O6 — CID 89381934

IUPAC[3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COC2C(OCOC3C4CC5CC(C4)CC3C5)COC12
InChIInChI=1S/C21H30O6/c1-11(2)21(22)27-17-9-24-19-16(8-23-20(17)19)25-10-26-18-14-4-12-3-13(6-14)7-15(18)5-12/h12-20H,1,3-10H2,2H3
InChIKeyPVDCEOUMAZFSIM-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.46
Rot. Bonds6

About [3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate

[3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate (PubChem CID 89381934) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
PubChem CID89381934
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COC2C(OCOC3C4CC5CC(C4)CC3C5)COC12
InChIInChI=1S/C21H30O6/c1-11(2)21(22)27-17-9-24-19-16(8-23-20(17)19)25-10-26-18-14-4-12-3-13(6-14)7-15(18)5-12/h12-20H,1,3-10H2,2H3
InChIKeyPVDCEOUMAZFSIM-UHFFFAOYSA-N
XLogP2.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
CID 89381495
2-adamantyl 2-methylprop-2-enoate
CID 12039948
[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 89381941
2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 70169084
2-[[(3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 90287202
[(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate
CID 142978629
[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 144922848
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 118261926
[4-[[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;[(3S,3aR,6R,6aR)-6-[4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]benzoate
CID 158660610
2-adamantyloxymethyl propanoate
CID 89187073
2-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718

Frequently Asked Questions

What is the IUPAC name of [3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate (CID 89381934) is [3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1COC2C(OCOC3C4CC5CC(C4)CC3C5)COC12.
What is the InChIKey of [3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate?
The InChIKey is PVDCEOUMAZFSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-11(2)21(22)27-17-9-24-19-16(8-23-20(17)19)25-10-26-18-14-4-12-3-13(6-14)7-15(18)5-12/h12-20H,1,3-10H2,2H3.
What are the key properties of [3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate?
[3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89381934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).