(4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate

C32H44O8 — CID 160519304

IUPAC(4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1CC(OC(C)=O)CC21.C=C(C)C(=O)OC1CCC2C3CC(CC3OC(C)=O)C12
InChIInChI=1S/2C16H22O4/c1-8(2)16(18)20-15-5-10-4-14(15)13-7-11(6-12(10)13)19-9(3)17;1-8(2)16(18)20-13-5-4-11-12-6-10(15(11)13)7-14(12)19-9(3)17/h2*10-15H,1,4-7H2,2-3H3
InChIKeyQUBIMDWMYBRRAW-UHFFFAOYSA-N
MW556.70 g/mol
LogP4.94
Rot. Bonds6

About (4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate

(4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate (PubChem CID 160519304) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is (4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
PubChem CID160519304
Molecular FormulaC32H44O8
Molecular Weight556.70 g/mol
Exact Mass556.30
IUPAC Name(4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1CC(OC(C)=O)CC21.C=C(C)C(=O)OC1CCC2C3CC(CC3OC(C)=O)C12
InChIInChI=1S/2C16H22O4/c1-8(2)16(18)20-15-5-10-4-14(15)13-7-11(6-12(10)13)19-9(3)17;1-8(2)16(18)20-13-5-4-11-12-6-10(15(11)13)7-14(12)19-9(3)17/h2*10-15H,1,4-7H2,2-3H3
InChIKeyQUBIMDWMYBRRAW-UHFFFAOYSA-N
XLogP4.94
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate with MolForge

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Related Compounds

(8-formyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 88926776
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
cyclopentyloxymethyl acetate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate
CID 143448458
[4-[2-methyl-1-[8-(2-methylprop-2-enoyloxy)-3-tricyclo[5.2.1.02,6]decanyl]propan-2-yl]cyclohexyl] 2-methylprop-2-enoate
CID 129168704
[(6R)-3-amino-8-tricyclo[5.2.1.02,6]dec-4-enyl] 2-methylprop-2-enoate
CID 118204435
[(1R)-1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl] 2-methylprop-2-enoate
CID 18448252
(12-ethyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl) 2-methylprop-2-enoate
CID 58670484
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
[(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 121423123
[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
CID 89424032
1-butoxyethyl 8-(2-methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 139888972
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
The IUPAC name of (4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate (CID 160519304) is (4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
The canonical SMILES for (4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1C1CC(OC(C)=O)CC21.C=C(C)C(=O)OC1CCC2C3CC(CC3OC(C)=O)C12.
What is the InChIKey of (4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
The InChIKey is QUBIMDWMYBRRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22O4/c1-8(2)16(18)20-15-5-10-4-14(15)13-7-11(6-12(10)13)19-9(3)17;1-8(2)16(18)20-13-5-4-11-12-6-10(15(11)13)7-14(12)19-9(3)17/h2*10-15H,1,4-7H2,2-3H3.
What are the key properties of (4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate?
(4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate has a molecular weight of 556.70 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 160519304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).