(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one

C31H58O5Si — CID 53328658

IUPAC(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C31H58O5Si/c1-11-14-25-18-21(2)17-24(5)29(36-37(9,10)31(6,7)8)27(32)20-26-19-23(4)28(34-26)16-13-12-15-22(3)30(33)35-25/h22-29,32H,2,11-20H2,1,3-10H3/t22-,23-,24+,25+,26+,27+,28-,29+/m0/s1
InChIKeyMZUMCCJTMDPFDM-LVYQCYIUSA-N
MW538.89 g/mol
LogP7.82
Rot. Bonds4

About (1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one

(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one (PubChem CID 53328658) has the molecular formula C31H58O5Si and a molecular weight of 538.89 g/mol. Its IUPAC name is (1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one.

Molecular Properties

Compound Name(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
PubChem CID53328658
Molecular FormulaC31H58O5Si
Molecular Weight538.89 g/mol
Exact Mass538.41
IUPAC Name(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C31H58O5Si/c1-11-14-25-18-21(2)17-24(5)29(36-37(9,10)31(6,7)8)27(32)20-26-19-23(4)28(34-26)16-13-12-15-22(3)30(33)35-25/h22-29,32H,2,11-20H2,1,3-10H3/t22-,23-,24+,25+,26+,27+,28-,29+/m0/s1
InChIKeyMZUMCCJTMDPFDM-LVYQCYIUSA-N
XLogP7.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.89
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The IUPAC name of (1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one (CID 53328658) is (1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one.
What is the SMILES notation for (1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The canonical SMILES for (1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one is C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C1)C[C@@H]2C.
What is the InChIKey of (1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The InChIKey is MZUMCCJTMDPFDM-LVYQCYIUSA-N. The full InChI is InChI=1S/C31H58O5Si/c1-11-14-25-18-21(2)17-24(5)29(36-37(9,10)31(6,7)8)27(32)20-26-19-23(4)28(34-26)16-13-12-15-22(3)30(33)35-25/h22-29,32H,2,11-20H2,1,3-10H3/t22-,23-,24+,25+,26+,27+,28-,29+/m0/s1.
What are the key properties of (1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one?
(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one has a molecular weight of 538.89 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one is sourced from PubChem (CID 53328658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).