[(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate

C17H24O5 — CID 10852319

IUPAC[(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H]2OC[C@@H]3C=C[C@@H]4CO[C@H]1[C@@H]4[C@H]23
InChIInChI=1S/C17H24O5/c1-17(2,3)16(18)21-8-11-14-12-9(6-19-14)4-5-10-7-20-15(22-11)13(10)12/h4-5,9-15H,6-8H2,1-3H3/t9-,10+,11-,12+,13-,14-,15+/m1/s1
InChIKeyVFMALFNWIJRLDA-LJJRGKOZSA-N
MW308.37 g/mol
LogP1.76
Rot. Bonds2

About [(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate

[(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10852319) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate
PubChem CID10852319
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H]2OC[C@@H]3C=C[C@@H]4CO[C@H]1[C@@H]4[C@H]23
InChIInChI=1S/C17H24O5/c1-17(2,3)16(18)21-8-11-14-12-9(6-19-14)4-5-10-7-20-15(22-11)13(10)12/h4-5,9-15H,6-8H2,1-3H3/t9-,10+,11-,12+,13-,14-,15+/m1/s1
InChIKeyVFMALFNWIJRLDA-LJJRGKOZSA-N
XLogP1.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

ethyl (1S,3aR,4R,5R,7aR)-5-methyl-1-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 16220651
[(2R,3S,4R,4aR,4bR,8aR,9aS)-3,4-diacetyloxy-7-iodo-5,5-dimethyl-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-2-yl]methyl acetate
CID 21583414
[(2R,3S,4R,4aR,4bS,8aS,9aS)-3,4-diacetyloxy-7-iodospiro[2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-5,1'-cyclohexane]-2-yl]methyl acetate
CID 21583415
[(2R,3S,4R,4aR,4bR,8aR,9aS)-3,4-diacetyloxy-7-iodospiro[2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran-5,1'-cyclohexane]-2-yl]methyl acetate
CID 21583416
[(1R,2R,3R,4S,5R,7S,9S,13R)-3,4-diacetyloxy-11-iodo-6,8-dioxatetracyclo[7.7.0.01,13.02,7]hexadec-11-en-5-yl]methyl acetate
CID 21583417
(1R,2R,6S,7R,9S,11R,16R)-13-iodo-7-(2-methoxypropan-2-yloxymethyl)-4,4,15,15-tetramethyl-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-13-ene
CID 21583421
[(2R,3S,4R,4aR,4bS,8aR,9aS)-3,4-diacetyloxy-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran-2-yl]methyl acetate
CID 21583435
[(2R,3S,4R,4aR,4bR,5S,8aS,9aS)-3,4-diacetyloxy-7-iodo-5-methyl-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran-2-yl]methyl acetate
CID 21583448
[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-[(E)-pent-2-enyl]spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate
CID 58077727
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CID 66656892
tert-butyl-dimethyl-[[(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methoxy]silane
CID 10521007
[(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate (CID 10852319) is [(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H]2OC[C@@H]3C=C[C@@H]4CO[C@H]1[C@@H]4[C@H]23.
What is the InChIKey of [(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VFMALFNWIJRLDA-LJJRGKOZSA-N. The full InChI is InChI=1S/C17H24O5/c1-17(2,3)16(18)21-8-11-14-12-9(6-19-14)4-5-10-7-20-15(22-11)13(10)12/h4-5,9-15H,6-8H2,1-3H3/t9-,10+,11-,12+,13-,14-,15+/m1/s1.
What are the key properties of [(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate?
[(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 308.37 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10852319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).