[(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate

C16H24O3 — CID 102483802

IUPAC[(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC23CCCC2(CC[C@@H]3C)[C@]2(C)O[C@H]12
InChIInChI=1S/C16H24O3/c1-10-5-8-16-7-4-6-15(10,16)9-12(18-11(2)17)13-14(16,3)19-13/h10,12-13H,4-9H2,1-3H3/t10-,12-,13+,14+,15?,16?/m0/s1
InChIKeyHNTAZNNIPQUEGB-YPMVPXSXSA-N
MW264.36 g/mol
LogP3.07
Rot. Bonds1

About [(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate

[(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate (PubChem CID 102483802) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate
PubChem CID102483802
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC23CCCC2(CC[C@@H]3C)[C@]2(C)O[C@H]12
InChIInChI=1S/C16H24O3/c1-10-5-8-16-7-4-6-15(10,16)9-12(18-11(2)17)13-14(16,3)19-13/h10,12-13H,4-9H2,1-3H3/t10-,12-,13+,14+,15?,16?/m0/s1
InChIKeyHNTAZNNIPQUEGB-YPMVPXSXSA-N
XLogP3.07
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 10678728
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CID 11126665
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate
CID 169294456
(2-amino-4,4-dimethylcyclopentyl) acetate
CID 174313858
(5-acetyl-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl) acetate
CID 74051498
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1R,2R)-2-propan-2-ylcyclopentyl] acetate
CID 158589886
[(1S,2S,4R,7R,9S,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] acetate
CID 91895397
(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate
CID 600831
[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
CID 134577052
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate?
The IUPAC name of [(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate (CID 102483802) is [(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate.
What is the SMILES notation for [(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate?
The canonical SMILES for [(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate is CC(=O)O[C@H]1CC23CCCC2(CC[C@@H]3C)[C@]2(C)O[C@H]12.
What is the InChIKey of [(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate?
The InChIKey is HNTAZNNIPQUEGB-YPMVPXSXSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-5-8-16-7-4-6-15(10,16)9-12(18-11(2)17)13-14(16,3)19-13/h10,12-13H,4-9H2,1-3H3/t10-,12-,13+,14+,15?,16?/m0/s1.
What are the key properties of [(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate?
[(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate has a molecular weight of 264.36 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate is sourced from PubChem (CID 102483802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).