[(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

C22H34O6 — CID 44566458

IUPAC[(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2C3C[C@](C)(O)C(=O)CC[C@]4(C)OC[C@H](C)C(C[C@H]1C)[C@@H]2C4O3
InChIInChI=1S/C22H34O6/c1-11-8-14-12(2)10-26-22(5)7-6-16(24)21(4,25)9-15-18(17(14)20(22)28-15)19(11)27-13(3)23/h11-12,14-15,17-20,25H,6-10H2,1-5H3/t11-,12+,14?,15?,17+,18+,19-,20?,21+,22+/m1/s1
InChIKeyXZPFJFYBJFLLCW-UXWHGGPCSA-N
MW394.51 g/mol
LogP2.50
Rot. Bonds1

About [(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

[(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (PubChem CID 44566458) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
PubChem CID44566458
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2C3C[C@](C)(O)C(=O)CC[C@]4(C)OC[C@H](C)C(C[C@H]1C)[C@@H]2C4O3
InChIInChI=1S/C22H34O6/c1-11-8-14-12(2)10-26-22(5)7-6-16(24)21(4,25)9-15-18(17(14)20(22)28-15)19(11)27-13(3)23/h11-12,14-15,17-20,25H,6-10H2,1-5H3/t11-,12+,14?,15?,17+,18+,19-,20?,21+,22+/m1/s1
InChIKeyXZPFJFYBJFLLCW-UXWHGGPCSA-N
XLogP2.50
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 44566450
[(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 163013013
[(1S,5R,11S,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 146033142
[(1S,5R,7S,11S,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 42619010
[(1R,2R,3S,4S,5S,11R,14Z,17R)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 134940978
[(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate
CID 163014415
[(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate
CID 163110933
1-(4,5-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-5-yl)octan-1-one
CID 163040898
[(1S,2R,3S,4S,7R,8S,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 163028285
[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 11112959
(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate
CID 170231141
[(1S,3aR,5S,5aS,6S,8aS,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
CID 163010670

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (CID 44566458) is [(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is CC(=O)O[C@H]1[C@H]2C3C[C@](C)(O)C(=O)CC[C@]4(C)OC[C@H](C)C(C[C@H]1C)[C@@H]2C4O3.
What is the InChIKey of [(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The InChIKey is XZPFJFYBJFLLCW-UXWHGGPCSA-N. The full InChI is InChI=1S/C22H34O6/c1-11-8-14-12(2)10-26-22(5)7-6-16(24)21(4,25)9-15-18(17(14)20(22)28-15)19(11)27-13(3)23/h11-12,14-15,17-20,25H,6-10H2,1-5H3/t11-,12+,14?,15?,17+,18+,19-,20?,21+,22+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
[(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate has a molecular weight of 394.51 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is sourced from PubChem (CID 44566458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).