(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

C35H50O9Si — CID 155931122

IUPAC(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
SMILESCC1=C2C(=O)C[C@]3(C)[C@@H](OCOCc4ccccc4)C[C@H]4OC[C@@]4(O)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C)(C)C(C)(C)C)C2(C)C
InChIInChI=1S/C35H50O9Si/c1-21-24(44-45(8,9)31(2,3)4)17-35-29(42-30(37)43-35)28-33(7,16-23(36)27(21)32(35,5)6)25(15-26-34(28,38)19-40-26)41-20-39-18-22-13-11-10-12-14-22/h10-14,24-26,28-29,38H,15-20H2,1-9H3/t24-,25-,26+,28-,29-,33+,34-,35+/m0/s1
InChIKeyOGVPXXZKMFYJDM-CBIHIOKVSA-N
MW642.86 g/mol
LogP6.09
Rot. Bonds7

About (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

(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 (PubChem CID 155931122) has the molecular formula C35H50O9Si and a molecular weight of 642.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155931122
Molecular FormulaC35H50O9Si
Molecular Weight642.86 g/mol
Exact Mass642.32
IUPAC Name(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
SMILESCC1=C2C(=O)C[C@]3(C)[C@@H](OCOCc4ccccc4)C[C@H]4OC[C@@]4(O)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C)(C)C(C)(C)C)C2(C)C
InChIInChI=1S/C35H50O9Si/c1-21-24(44-45(8,9)31(2,3)4)17-35-29(42-30(37)43-35)28-33(7,16-23(36)27(21)32(35,5)6)25(15-26-34(28,38)19-40-26)41-20-39-18-22-13-11-10-12-14-22/h10-14,24-26,28-29,38H,15-20H2,1-9H3/t24-,25-,26+,28-,29-,33+,34-,35+/m0/s1
InChIKeyOGVPXXZKMFYJDM-CBIHIOKVSA-N
XLogP6.09
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.86
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2C(=O)C[C@]3(C)[C@@H](OCOCc4ccccc4)C[C@H]4OC[C@@]4(O)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C)(C)C(C)(C)C)C2(C)C.
What is the InChIKey of (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?
The InChIKey is OGVPXXZKMFYJDM-CBIHIOKVSA-N. The full InChI is InChI=1S/C35H50O9Si/c1-21-24(44-45(8,9)31(2,3)4)17-35-29(42-30(37)43-35)28-33(7,16-23(36)27(21)32(35,5)6)25(15-26-34(28,38)19-40-26)41-20-39-18-22-13-11-10-12-14-22/h10-14,24-26,28-29,38H,15-20H2,1-9H3/t24-,25-,26+,28-,29-,33+,34-,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 642.86 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155931122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).