(9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C25H42O6Si — CID 54396429

IUPAC(9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(O)C(O)(CC1O[Si](C)(C)C)C2(C)C)C1(O)COC1C[C@@H]3C
InChIInChI=1S/C25H42O6Si/c1-13-10-17-24(28,12-30-17)19-21(27)25(29)11-16(31-32(7,8)9)14(2)18(22(25,4)5)15(3)20(26)23(13,19)6/h13,15-17,19,21,27-29H,10-12H2,1-9H3/t13-,15+,16?,17?,19?,21?,23+,24?,25?/m0/s1
InChIKeyVKHHXDCVRKRXBK-LEBODACOSA-N
MW466.69 g/mol
LogP3.06
Rot. Bonds2

About (9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

(9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 54396429) has the molecular formula C25H42O6Si and a molecular weight of 466.69 g/mol. Its IUPAC name is (9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

Compound Name(9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
PubChem CID54396429
Molecular FormulaC25H42O6Si
Molecular Weight466.69 g/mol
Exact Mass466.28
IUPAC Name(9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(O)C(O)(CC1O[Si](C)(C)C)C2(C)C)C1(O)COC1C[C@@H]3C
InChIInChI=1S/C25H42O6Si/c1-13-10-17-24(28,12-30-17)19-21(27)25(29)11-16(31-32(7,8)9)14(2)18(22(25,4)5)15(3)20(26)23(13,19)6/h13,15-17,19,21,27-29H,10-12H2,1-9H3/t13-,15+,16?,17?,19?,21?,23+,24?,25?/m0/s1
InChIKeyVKHHXDCVRKRXBK-LEBODACOSA-N
XLogP3.06
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.69
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one with MolForge

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Related Compounds

[(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161015074
actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59077046
(1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59040416
(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 147871592
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 163810966
actinium;(4S,10S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159435785
actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040364
[(9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)butanoate
CID 59086491
[(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate
CID 59952184
[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-hydroxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
CID 59904694
[(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate
CID 59958278
[(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 59958283

Frequently Asked Questions

What is the IUPAC name of (9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The IUPAC name of (9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 54396429) is (9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.
What is the SMILES notation for (9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The canonical SMILES for (9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(O)C(O)(CC1O[Si](C)(C)C)C2(C)C)C1(O)COC1C[C@@H]3C.
What is the InChIKey of (9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The InChIKey is VKHHXDCVRKRXBK-LEBODACOSA-N. The full InChI is InChI=1S/C25H42O6Si/c1-13-10-17-24(28,12-30-17)19-21(27)25(29)11-16(31-32(7,8)9)14(2)18(22(25,4)5)15(3)20(26)23(13,19)6/h13,15-17,19,21,27-29H,10-12H2,1-9H3/t13-,15+,16?,17?,19?,21?,23+,24?,25?/m0/s1.
What are the key properties of (9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
(9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 466.69 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,12R)-1,2,4-trihydroxy-9,10,12,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 54396429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).