[(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate

C22H26O6 — CID 162861649

IUPAC[(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate
SMILESC[C@@H]1[C@]2(C)CO[C@@]1(O)C[C@@]13CC(=O)O[C@]12C[C@H](OC(=O)c1ccccc1)[C@@H]3C
InChIInChI=1S/C22H26O6/c1-13-16(27-18(24)15-7-5-4-6-8-15)9-22-19(3)12-26-21(25,14(19)2)11-20(13,22)10-17(23)28-22/h4-8,13-14,16,25H,9-12H2,1-3H3/t13-,14+,16-,19-,20+,21-,22-/m0/s1
InChIKeyKDOWKKIVVPYLEG-RVMTVNOPSA-N
MW386.44 g/mol
LogP2.69
Rot. Bonds2

About [(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate

[(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate (PubChem CID 162861649) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate
PubChem CID162861649
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate
SMILESC[C@@H]1[C@]2(C)CO[C@@]1(O)C[C@@]13CC(=O)O[C@]12C[C@H](OC(=O)c1ccccc1)[C@@H]3C
InChIInChI=1S/C22H26O6/c1-13-16(27-18(24)15-7-5-4-6-8-15)9-22-19(3)12-26-21(25,14(19)2)11-20(13,22)10-17(23)28-22/h4-8,13-14,16,25H,9-12H2,1-3H3/t13-,14+,16-,19-,20+,21-,22-/m0/s1
InChIKeyKDOWKKIVVPYLEG-RVMTVNOPSA-N
XLogP2.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate with MolForge

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Related Compounds

(5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl) 2-methylpropanoate
CID 163106541
(1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one
CID 162951159
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CID 1400019
[(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate
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(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
CID 141187477
(6-ethyl-1,2,3,6-tetramethyl-2-phenylpiperidin-4-yl) benzoate
CID 21330442
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate?
The IUPAC name of [(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate (CID 162861649) is [(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate.
What is the SMILES notation for [(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate?
The canonical SMILES for [(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate is C[C@@H]1[C@]2(C)CO[C@@]1(O)C[C@@]13CC(=O)O[C@]12C[C@H](OC(=O)c1ccccc1)[C@@H]3C.
What is the InChIKey of [(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate?
The InChIKey is KDOWKKIVVPYLEG-RVMTVNOPSA-N. The full InChI is InChI=1S/C22H26O6/c1-13-16(27-18(24)15-7-5-4-6-8-15)9-22-19(3)12-26-21(25,14(19)2)11-20(13,22)10-17(23)28-22/h4-8,13-14,16,25H,9-12H2,1-3H3/t13-,14+,16-,19-,20+,21-,22-/m0/s1.
What are the key properties of [(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate?
[(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate has a molecular weight of 386.44 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,7S,12S,13R,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] benzoate is sourced from PubChem (CID 162861649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).