(1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione

C29H50O8Si — CID 11168897

IUPAC(1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione
SMILESCC(C)[Si](O[C@H]1C[C@H]2CC(=O)C(=O)[C@H](C)C[C@H]3OC(O)[C@@H](OC(=O)C[C@H](O2)[C@@H]1C)C3(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H50O8Si/c1-15(2)38(16(3)4,17(5)6)37-23-13-20-12-21(30)26(32)18(7)11-24-29(9,10)27(28(33)35-24)36-25(31)14-22(34-20)19(23)8/h15-20,22-24,27-28,33H,11-14H2,1-10H3/t18-,19+,20-,22+,23+,24-,27-,28?/m1/s1
InChIKeyPGCCGOSOBWCTSL-WGSAHYRZSA-N
MW554.80 g/mol
LogP4.95
Rot. Bonds5

About (1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione

(1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione (PubChem CID 11168897) has the molecular formula C29H50O8Si and a molecular weight of 554.80 g/mol. Its IUPAC name is (1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione.

Molecular Properties

Compound Name(1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione
PubChem CID11168897
Molecular FormulaC29H50O8Si
Molecular Weight554.80 g/mol
Exact Mass554.33
IUPAC Name(1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione
SMILESCC(C)[Si](O[C@H]1C[C@H]2CC(=O)C(=O)[C@H](C)C[C@H]3OC(O)[C@@H](OC(=O)C[C@H](O2)[C@@H]1C)C3(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H50O8Si/c1-15(2)38(16(3)4,17(5)6)37-23-13-20-12-21(30)26(32)18(7)11-24-29(9,10)27(28(33)35-24)36-25(31)14-22(34-20)19(23)8/h15-20,22-24,27-28,33H,11-14H2,1-10H3/t18-,19+,20-,22+,23+,24-,27-,28?/m1/s1
InChIKeyPGCCGOSOBWCTSL-WGSAHYRZSA-N
XLogP4.95
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.80
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione?
The IUPAC name of (1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione (CID 11168897) is (1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione.
What is the SMILES notation for (1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione?
The canonical SMILES for (1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione is CC(C)[Si](O[C@H]1C[C@H]2CC(=O)C(=O)[C@H](C)C[C@H]3OC(O)[C@@H](OC(=O)C[C@H](O2)[C@@H]1C)C3(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione?
The InChIKey is PGCCGOSOBWCTSL-WGSAHYRZSA-N. The full InChI is InChI=1S/C29H50O8Si/c1-15(2)38(16(3)4,17(5)6)37-23-13-20-12-21(30)26(32)18(7)11-24-29(9,10)27(28(33)35-24)36-25(31)14-22(34-20)19(23)8/h15-20,22-24,27-28,33H,11-14H2,1-10H3/t18-,19+,20-,22+,23+,24-,27-,28?/m1/s1.
What are the key properties of (1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione?
(1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione has a molecular weight of 554.80 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione is sourced from PubChem (CID 11168897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).