[(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate

C17H24O6 — CID 102529219

IUPAC[(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(O)C[C@@]1(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]1C2=O
InChIInChI=1S/C17H24O6/c1-9-11-4-6-16(3)8-17(21,7-5-12(16)22-10(2)18)14(19)13(11)23-15(9)20/h9,11-13,21H,4-8H2,1-3H3/t9-,11-,12-,13-,16+,17+/m0/s1
InChIKeyKNDNWCLWDXDPBC-CTLNAQBFSA-N
MW324.37 g/mol
LogP1.38
Rot. Bonds1

About [(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate

[(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate (PubChem CID 102529219) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is [(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate
PubChem CID102529219
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name[(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(O)C[C@@]1(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]1C2=O
InChIInChI=1S/C17H24O6/c1-9-11-4-6-16(3)8-17(21,7-5-12(16)22-10(2)18)14(19)13(11)23-15(9)20/h9,11-13,21H,4-8H2,1-3H3/t9-,11-,12-,13-,16+,17+/m0/s1
InChIKeyKNDNWCLWDXDPBC-CTLNAQBFSA-N
XLogP1.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate with MolForge

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Related Compounds

[(3aS,5aR,6S,9bS)-3,5a,9-trimethyl-2,8-dioxo-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] acetate
CID 101115958
(3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 162893257
methyl (2E)-2-[(3S,3aS,6S,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-ylidene]propanoate
CID 11334931
[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15408817
6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 3807142
[(3S,3aR,7S,8aR,9aR)-3,5,8a-trimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate
CID 12048078
[(2S,4aR,4bS,6aS,8S,10aR,10bS,11S,12aS)-11-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4-dioxo-5,6,6a,8,9,10,10b,11-octahydro-4aH-naphtho[1,2-h]isochromen-8-yl] acetate
CID 139591713
(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 155521064
(1S,2R,4S,7S,8S,11S,13S,14S,15R,17S,20S,21S,24S)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.02,14.03,12.04,8.016,25.017,21]hexacosa-3(12),16(25)-diene-6,19,26-trione
CID 101087895
(3S,3aS,5aS,8S,9R,9aS,9bS)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 11032365
(3S,3aS,5aS,8S,9R,9aS,9bR)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15624905
3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 14486963

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate?
The IUPAC name of [(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate (CID 102529219) is [(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate.
What is the SMILES notation for [(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate?
The canonical SMILES for [(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(O)C[C@@]1(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]1C2=O.
What is the InChIKey of [(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate?
The InChIKey is KNDNWCLWDXDPBC-CTLNAQBFSA-N. The full InChI is InChI=1S/C17H24O6/c1-9-11-4-6-16(3)8-17(21,7-5-12(16)22-10(2)18)14(19)13(11)23-15(9)20/h9,11-13,21H,4-8H2,1-3H3/t9-,11-,12-,13-,16+,17+/m0/s1.
What are the key properties of [(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate?
[(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate has a molecular weight of 324.37 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6S,7S,10R,11S)-1-hydroxy-6,10-dimethyl-2,5-dioxo-4-oxatricyclo[8.3.1.03,7]tetradecan-11-yl] acetate is sourced from PubChem (CID 102529219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).