(1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one

C35H50O6Si — CID 10886493

IUPAC(1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one
SMILESC=C1C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3OC[C@@]3(OCc3ccccc3)[C@H]2[C@@H]2OC(=O)O[C@]23CCC(C)=C1C3(C)C
InChIInChI=1S/C35H50O6Si/c1-22-16-17-35-29(39-30(36)40-35)28-33(8,19-23(2)27(22)32(35,6)7)25(41-42(9,10)31(3,4)5)18-26-34(28,21-37-26)38-20-24-14-12-11-13-15-24/h11-15,25-26,28-29H,2,16-21H2,1,3-10H3/t25-,26+,28-,29-,33+,34-,35+/m0/s1
InChIKeyCNHKOFMJMRLOQN-MFVRZSLKSA-N
MW594.87 g/mol
LogP8.13
Rot. Bonds5

About (1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one

(1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one (PubChem CID 10886493) has the molecular formula C35H50O6Si and a molecular weight of 594.87 g/mol. Its IUPAC name is (1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one.

Molecular Properties

Compound Name(1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one
PubChem CID10886493
Molecular FormulaC35H50O6Si
Molecular Weight594.87 g/mol
Exact Mass594.34
IUPAC Name(1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one
SMILESC=C1C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3OC[C@@]3(OCc3ccccc3)[C@H]2[C@@H]2OC(=O)O[C@]23CCC(C)=C1C3(C)C
InChIInChI=1S/C35H50O6Si/c1-22-16-17-35-29(39-30(36)40-35)28-33(8,19-23(2)27(22)32(35,6)7)25(41-42(9,10)31(3,4)5)18-26-34(28,21-37-26)38-20-24-14-12-11-13-15-24/h11-15,25-26,28-29H,2,16-21H2,1,3-10H3/t25-,26+,28-,29-,33+,34-,35+/m0/s1
InChIKeyCNHKOFMJMRLOQN-MFVRZSLKSA-N
XLogP8.13
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one with MolForge

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Related Compounds

[(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-7-en-7-yl] trifluoromethanesulfonate
CID 134887218
[(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
CID 134839048
(4S,5S)-4-[(1S,2R,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxy-3-prop-2-enyl-7-oxabicyclo[4.2.0]octan-2-yl]-6,6,8-trimethyl-1,3-dioxaspiro[4.5]decane-2,7-dione
CID 134879330
(1S,4S,5S,7R,10S,11R,12S,16S,19R)-4,19,21,21-tetramethyl-2-methylidene-10-phenylmethoxy-5-triethylsilyloxy-8,13,15,20-tetraoxahexacyclo[14.4.1.01,19.04,11.07,10.012,16]henicosan-14-one
CID 135085996
(1S,5S,6R,7S,10R,12S,13S,18S)-18-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-13,17,20,20-tetramethyl-12-(phenylmethoxymethoxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,15-dione
CID 155931122
tert-butyl-dimethyl-[[(12S,16S)-4,4,12,16-tetramethyl-13-phenylmethoxy-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]oxy]silane
CID 53670906
[(7R)-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-13-propanoyloxy-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 53687620
[(7R)-13-acetyloxy-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 53711664
[(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 53714499
[(7R)-13-butanoyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 53767968
[(7R)-13-(cyclopropanecarbonyloxy)-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 53838894
[(7R)-4-ethenyl-16,18-dihydroxy-7,19,20,20-tetramethyl-13-propanoyloxy-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 53917550

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one?
The IUPAC name of (1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one (CID 10886493) is (1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one.
What is the SMILES notation for (1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one?
The canonical SMILES for (1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one is C=C1C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3OC[C@@]3(OCc3ccccc3)[C@H]2[C@@H]2OC(=O)O[C@]23CCC(C)=C1C3(C)C.
What is the InChIKey of (1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one?
The InChIKey is CNHKOFMJMRLOQN-MFVRZSLKSA-N. The full InChI is InChI=1S/C35H50O6Si/c1-22-16-17-35-29(39-30(36)40-35)28-33(8,19-23(2)27(22)32(35,6)7)25(41-42(9,10)31(3,4)5)18-26-34(28,21-37-26)38-20-24-14-12-11-13-15-24/h11-15,25-26,28-29H,2,16-21H2,1,3-10H3/t25-,26+,28-,29-,33+,34-,35+/m0/s1.
What are the key properties of (1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one?
(1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one has a molecular weight of 594.87 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S,10R,12S,13S)-12-[tert-butyl(dimethyl)silyl]oxy-13,17,20,20-tetramethyl-15-methylidene-7-phenylmethoxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-3-one is sourced from PubChem (CID 10886493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).