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

C31H58O5Si — CID 56954376

IUPAC(1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-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[Si](CC)(CC)CC)[C@@H](O)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C31H58O5Si/c1-9-15-26-19-22(5)18-25(8)30(32)29(36-37(10-2,11-3)12-4)21-27-20-24(7)28(34-27)17-14-13-16-23(6)31(33)35-26/h23-30,32H,5,9-21H2,1-4,6-8H3/t23-,24-,25+,26+,27+,28-,29-,30-/m0/s1
InChIKeyDILYRQBZYAAXFF-CLYLJDJTSA-N
MW538.89 g/mol
LogP7.82
Rot. Bonds7

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

(1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one (PubChem CID 56954376) has the molecular formula C31H58O5Si and a molecular weight of 538.89 g/mol. Its IUPAC name is (1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one.

Molecular Properties

Compound Name(1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
PubChem CID56954376
Molecular FormulaC31H58O5Si
Molecular Weight538.89 g/mol
Exact Mass538.41
IUPAC Name(1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-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[Si](CC)(CC)CC)[C@@H](O)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C31H58O5Si/c1-9-15-26-19-22(5)18-25(8)30(32)29(36-37(10-2,11-3)12-4)21-27-20-24(7)28(34-27)17-14-13-16-23(6)31(33)35-26/h23-30,32H,5,9-21H2,1-4,6-8H3/t23-,24-,25+,26+,27+,28-,29-,30-/m0/s1
InChIKeyDILYRQBZYAAXFF-CLYLJDJTSA-N
XLogP7.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one with MolForge

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Related Compounds

2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-trimethylstannylbut-3-enyl]-3-methyloxolan-2-yl]acetic acid
CID 72374675
(1S,6S,9R,13R,14R,15R,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328655
(1S,6S,9R,13R,14S,15S,17R,19S)-14,15-dihydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328656
(1S,6S,9R,13R,14R,15R,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328657
(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
(1S,6S,9R,13R,14S,15S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 56954377
(1S,6S,9R,13R,14S,15S,17R,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-14,15-bis(triethylsilyloxy)-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 135021871
(1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 135021872
trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate
CID 154707337
2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 18636594
2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 18636602
2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 18636606

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The IUPAC name of (1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one (CID 56954376) is (1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one.
What is the SMILES notation for (1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The canonical SMILES for (1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-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[Si](CC)(CC)CC)[C@@H](O)[C@H](C)C1)C[C@@H]2C.
What is the InChIKey of (1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one?
The InChIKey is DILYRQBZYAAXFF-CLYLJDJTSA-N. The full InChI is InChI=1S/C31H58O5Si/c1-9-15-26-19-22(5)18-25(8)30(32)29(36-37(10-2,11-3)12-4)21-27-20-24(7)28(34-27)17-14-13-16-23(6)31(33)35-26/h23-30,32H,5,9-21H2,1-4,6-8H3/t23-,24-,25+,26+,27+,28-,29-,30-/m0/s1.
What are the key properties of (1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one?
(1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one has a molecular weight of 538.89 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one is sourced from PubChem (CID 56954376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).