(1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one

C30H54O5Si — CID 72700970

IUPAC(1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C/C=C(\[Si](C)(OCC)OCC)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C30H54O5Si/c1-9-14-26-20-22(4)19-25(7)29(36(8,32-10-2)33-11-3)18-17-27-21-24(6)28(34-27)16-13-12-15-23(5)30(31)35-26/h18,23-28H,4,9-17,19-21H2,1-3,5-8H3/b29-18-/t23-,24-,25+,26+,27-,28-/m0/s1
InChIKeyTWYVYQKWCHRXPT-QKWWVTDUSA-N
MW522.84 g/mol
LogP7.68
Rot. Bonds7

About (1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one

(1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one (PubChem CID 72700970) has the molecular formula C30H54O5Si and a molecular weight of 522.84 g/mol. Its IUPAC name is (1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one.

Molecular Properties

Compound Name(1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
PubChem CID72700970
Molecular FormulaC30H54O5Si
Molecular Weight522.84 g/mol
Exact Mass522.37
IUPAC Name(1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C/C=C(\[Si](C)(OCC)OCC)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C30H54O5Si/c1-9-14-26-20-22(4)19-25(7)29(36(8,32-10-2)33-11-3)18-17-27-21-24(6)28(34-27)16-13-12-15-23(5)30(31)35-26/h18,23-28H,4,9-17,19-21H2,1-3,5-8H3/b29-18-/t23-,24-,25+,26+,27-,28-/m0/s1
InChIKeyTWYVYQKWCHRXPT-QKWWVTDUSA-N
XLogP7.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.84
LogP ≤ 57.68
H-Bond Donors ≤ 50
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,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl]acetate
CID 24764392
7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18637019
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578
[(2S)-pent-4-en-2-yl] 2-[(1R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl]acetate
CID 16120573
(1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 53328653
(1S,6S,9R,13R,14Z,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 53328654
(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
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086
(3S,3aR,7S,7aR)-3-but-3-en-2-yl-4-ethenyl-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 135016355
(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
(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
CID 135070796

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?
The IUPAC name of (1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one (CID 72700970) is (1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one.
What is the SMILES notation for (1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?
The canonical SMILES for (1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one is C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C/C=C(\[Si](C)(OCC)OCC)[C@H](C)C1)C[C@@H]2C.
What is the InChIKey of (1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?
The InChIKey is TWYVYQKWCHRXPT-QKWWVTDUSA-N. The full InChI is InChI=1S/C30H54O5Si/c1-9-14-26-20-22(4)19-25(7)29(36(8,32-10-2)33-11-3)18-17-27-21-24(6)28(34-27)16-13-12-15-23(5)30(31)35-26/h18,23-28H,4,9-17,19-21H2,1-3,5-8H3/b29-18-/t23-,24-,25+,26+,27-,28-/m0/s1.
What are the key properties of (1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?
(1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one has a molecular weight of 522.84 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one is sourced from PubChem (CID 72700970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).