[(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate

C17H24O5 — CID 172883498

IUPAC[(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)CC(=O)CC23[C@H](O)O[C@]12[C@@H]3CC2(C)C
InChIInChI=1S/C17H24O5/c1-9(18)21-12-8-15(4)5-10(19)6-16(15)11-7-14(2,3)17(11,12)22-13(16)20/h11-13,20H,5-8H2,1-4H3/t11-,12+,13-,15+,16?,17-/m1/s1
InChIKeyPQLSJUWCPZJJDW-HKDOHRNDSA-N
MW308.37 g/mol
LogP1.81
Rot. Bonds1

About [(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate

[(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate (PubChem CID 172883498) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate
PubChem CID172883498
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)CC(=O)CC23[C@H](O)O[C@]12[C@@H]3CC2(C)C
InChIInChI=1S/C17H24O5/c1-9(18)21-12-8-15(4)5-10(19)6-16(15)11-7-14(2,3)17(11,12)22-13(16)20/h11-13,20H,5-8H2,1-4H3/t11-,12+,13-,15+,16?,17-/m1/s1
InChIKeyPQLSJUWCPZJJDW-HKDOHRNDSA-N
XLogP1.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate with MolForge

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Related Compounds

[(1R,4S,5R,6R,7S,8S,9S,11R,13R)-6,9-dihydroxy-7-methoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate
CID 135021783
[(1S,4R,5R,6R,7R,8S,9R,11S,13S)-9-hydroxy-6,7-dimethoxy-2,2,9-trimethyl-12-oxatetracyclo[6.3.2.01,4.05,13]tridecan-11-yl] acetate
CID 139203564
[(1R,2R,4R,6S,7S,8S,9R,10R,11S)-7-methoxy-4,13,13-trimethyl-5,14-dioxapentacyclo[7.4.1.01,11.04,8.06,10]tetradecan-2-yl] acetate
CID 102595991
[(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate
CID 177421603
[(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate
CID 91750175
[2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate
CID 163051036
methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate
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CID 90662154
(2,2-dimethyloxan-3-yl) acetate
CID 155712609
[(3S)-3,5,5-trimethyloxolan-2-yl] acetate
CID 100974772
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate?
The IUPAC name of [(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate (CID 172883498) is [(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate?
The canonical SMILES for [(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate is CC(=O)O[C@H]1C[C@]2(C)CC(=O)CC23[C@H](O)O[C@]12[C@@H]3CC2(C)C.
What is the InChIKey of [(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate?
The InChIKey is PQLSJUWCPZJJDW-HKDOHRNDSA-N. The full InChI is InChI=1S/C17H24O5/c1-9(18)21-12-8-15(4)5-10(19)6-16(15)11-7-14(2,3)17(11,12)22-13(16)20/h11-13,20H,5-8H2,1-4H3/t11-,12+,13-,15+,16?,17-/m1/s1.
What are the key properties of [(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate?
[(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate is sourced from PubChem (CID 172883498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).