(1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one

C39H56O6Si — CID 10930304

IUPAC(1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one
SMILESC=C1CC[C@@H]2OC(C)(C)O[C@@H]3[C@H](OCc4ccccc4)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@@H](OCc4ccccc4)[C@H]1[C@]23C
InChIInChI=1S/C39H56O6Si/c1-26-22-23-29-39(9)30(26)31(41-24-27-18-14-12-15-19-27)33(40)37(5,6)34(45-46(10,11)36(2,3)4)32(35(39)44-38(7,8)43-29)42-25-28-20-16-13-17-21-28/h12-21,29-32,34-35H,1,22-25H2,2-11H3/t29-,30-,31-,32+,34-,35+,39-/m0/s1
InChIKeyYHNOMPAPKTZEKW-HHBIZPKCSA-N
MW648.96 g/mol
LogP8.65
Rot. Bonds8

About (1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one

(1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one (PubChem CID 10930304) has the molecular formula C39H56O6Si and a molecular weight of 648.96 g/mol. Its IUPAC name is (1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one.

Molecular Properties

Compound Name(1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one
PubChem CID10930304
Molecular FormulaC39H56O6Si
Molecular Weight648.96 g/mol
Exact Mass648.38
IUPAC Name(1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one
SMILESC=C1CC[C@@H]2OC(C)(C)O[C@@H]3[C@H](OCc4ccccc4)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@@H](OCc4ccccc4)[C@H]1[C@]23C
InChIInChI=1S/C39H56O6Si/c1-26-22-23-29-39(9)30(26)31(41-24-27-18-14-12-15-19-27)33(40)37(5,6)34(45-46(10,11)36(2,3)4)32(35(39)44-38(7,8)43-29)42-25-28-20-16-13-17-21-28/h12-21,29-32,34-35H,1,22-25H2,2-11H3/t29-,30-,31-,32+,34-,35+,39-/m0/s1
InChIKeyYHNOMPAPKTZEKW-HHBIZPKCSA-N
XLogP8.65
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.96
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one?
The IUPAC name of (1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one (CID 10930304) is (1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one.
What is the SMILES notation for (1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one?
The canonical SMILES for (1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one is C=C1CC[C@@H]2OC(C)(C)O[C@@H]3[C@H](OCc4ccccc4)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@@H](OCc4ccccc4)[C@H]1[C@]23C.
What is the InChIKey of (1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one?
The InChIKey is YHNOMPAPKTZEKW-HHBIZPKCSA-N. The full InChI is InChI=1S/C39H56O6Si/c1-26-22-23-29-39(9)30(26)31(41-24-27-18-14-12-15-19-27)33(40)37(5,6)34(45-46(10,11)36(2,3)4)32(35(39)44-38(7,8)43-29)42-25-28-20-16-13-17-21-28/h12-21,29-32,34-35H,1,22-25H2,2-11H3/t29-,30-,31-,32+,34-,35+,39-/m0/s1.
What are the key properties of (1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one?
(1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one has a molecular weight of 648.96 g/mol, XLogP of 8.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one is sourced from PubChem (CID 10930304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).