(1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one

C20H32O4Si — CID 125034934

IUPAC(1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2CCC3=COC(=O)CC[C@]31C[C@@H]1O[C@H]1C2
InChIInChI=1S/C20H32O4Si/c1-19(2,3)25(4,5)24-18-13-6-7-14-12-22-17(21)8-9-20(14,18)11-16-15(10-13)23-16/h12-13,15-16,18H,6-11H2,1-5H3/t13-,15-,16-,18+,20-/m0/s1
InChIKeyMMPJTBVUGCNJGF-KZTUBPIMSA-N
MW364.56 g/mol
LogP4.56
Rot. Bonds2

About (1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one

(1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one (PubChem CID 125034934) has the molecular formula C20H32O4Si and a molecular weight of 364.56 g/mol. Its IUPAC name is (1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one.

Molecular Properties

Compound Name(1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one
PubChem CID125034934
Molecular FormulaC20H32O4Si
Molecular Weight364.56 g/mol
Exact Mass364.21
IUPAC Name(1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2CCC3=COC(=O)CC[C@]31C[C@@H]1O[C@H]1C2
InChIInChI=1S/C20H32O4Si/c1-19(2,3)25(4,5)24-18-13-6-7-14-12-22-17(21)8-9-20(14,18)11-16-15(10-13)23-16/h12-13,15-16,18H,6-11H2,1-5H3/t13-,15-,16-,18+,20-/m0/s1
InChIKeyMMPJTBVUGCNJGF-KZTUBPIMSA-N
XLogP4.56
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-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

(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol
CID 139060551
(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
CID 117069656
tert-butyl-dimethyl-[[(5R)-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]silane
CID 89397580
(1S,5S,9S,14R)-14-[tert-butyl(dimethyl)silyl]oxytricyclo[7.4.1.01,5]tetradecane-4,6-dione
CID 99771800
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10362626
(4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10902926
(1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one
CID 101108021
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
(1S,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-13,13-dimethyltricyclo[7.4.1.01,6]tetradeca-5,10-dien-12-one
CID 99958815
3-[tert-butyl(dimethyl)silyl]oxy-1-propan-2-ylpyrrolidin-2-one
CID 171088967

Frequently Asked Questions

What is the IUPAC name of (1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one?
The IUPAC name of (1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one (CID 125034934) is (1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one.
What is the SMILES notation for (1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one?
The canonical SMILES for (1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2CCC3=COC(=O)CC[C@]31C[C@@H]1O[C@H]1C2.
What is the InChIKey of (1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one?
The InChIKey is MMPJTBVUGCNJGF-KZTUBPIMSA-N. The full InChI is InChI=1S/C20H32O4Si/c1-19(2,3)25(4,5)24-18-13-6-7-14-12-22-17(21)8-9-20(14,18)11-16-15(10-13)23-16/h12-13,15-16,18H,6-11H2,1-5H3/t13-,15-,16-,18+,20-/m0/s1.
What are the key properties of (1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one?
(1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one has a molecular weight of 364.56 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one is sourced from PubChem (CID 125034934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).