[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

C27H40O8 — CID 89381941

IUPAC[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
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1COC4C(OCOCC(C)(C)C)COC14)(C3)C2
InChIInChI=1S/C27H40O8/c1-16(2)23(28)35-27-9-17-6-18(10-27)8-26(7-17,13-27)24(29)34-20-12-32-21-19(11-31-22(20)21)33-15-30-14-25(3,4)5/h17-22H,1,6-15H2,2-5H3
InChIKeyIKVXQDSGZRTYQI-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.56
Rot. Bonds8

About [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

[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 (PubChem CID 89381941) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89381941
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name[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
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1COC4C(OCOCC(C)(C)C)COC14)(C3)C2
InChIInChI=1S/C27H40O8/c1-16(2)23(28)35-27-9-17-6-18(10-27)8-26(7-17,13-27)24(29)34-20-12-32-21-19(11-31-22(20)21)33-15-30-14-25(3,4)5/h17-22H,1,6-15H2,2-5H3
InChIKeyIKVXQDSGZRTYQI-UHFFFAOYSA-N
XLogP3.56
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

(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
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
[3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
CID 89381934
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
CID 118920752
[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate
CID 89182145
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
[(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
(3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 89381496
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1COC4C(OCOCC(C)(C)C)COC14)(C3)C2.
What is the InChIKey of [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?
The InChIKey is IKVXQDSGZRTYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O8/c1-16(2)23(28)35-27-9-17-6-18(10-27)8-26(7-17,13-27)24(29)34-20-12-32-21-19(11-31-22(20)21)33-15-30-14-25(3,4)5/h17-22H,1,6-15H2,2-5H3.
What are the key properties of [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?
[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 has a molecular weight of 492.61 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89381941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).