(1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one

C19H32O5Si — CID 101270022

IUPAC(1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
SMILESC=CC[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C19H32O5Si/c1-8-9-13-12-10-15(20)23-16(12)17-14(22-13)11-21-25(24-17,18(2,3)4)19(5,6)7/h8,12-14,16-17H,1,9-11H2,2-7H3/t12-,13-,14-,16-,17-/m1/s1
InChIKeyCBJPWCQTMAJTQC-XPLWTBFPSA-N
MW368.55 g/mol
LogP3.72
Rot. Bonds2

About (1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one

(1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 101270022) has the molecular formula C19H32O5Si and a molecular weight of 368.55 g/mol. Its IUPAC name is (1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID101270022
Molecular FormulaC19H32O5Si
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Name(1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
SMILESC=CC[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C19H32O5Si/c1-8-9-13-12-10-15(20)23-16(12)17-14(22-13)11-21-25(24-17,18(2,3)4)19(5,6)7/h8,12-14,16-17H,1,9-11H2,2-7H3/t12-,13-,14-,16-,17-/m1/s1
InChIKeyCBJPWCQTMAJTQC-XPLWTBFPSA-N
XLogP3.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.72
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,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one with MolForge

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Related Compounds

(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270029
(3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one
CID 101270031
(1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 11153694
(2R,3aR,7aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
CID 11290340
[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate
CID 11488840
(1R,3S,7R,10S,12R,14S,15R,17S)-14-[tert-butyl(dimethyl)silyl]oxy-12,14-dimethyl-15-prop-2-enyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one
CID 16120826
(1S,2R,6R,7R,9R)-7-but-3-en-2-yl-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270028
(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-5-[ethenyl(dimethyl)silyl]-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270030

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of (1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one (CID 101270022) is (1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for (1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for (1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one is C=CC[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is CBJPWCQTMAJTQC-XPLWTBFPSA-N. The full InChI is InChI=1S/C19H32O5Si/c1-8-9-13-12-10-15(20)23-16(12)17-14(22-13)11-21-25(24-17,18(2,3)4)19(5,6)7/h8,12-14,16-17H,1,9-11H2,2-7H3/t12-,13-,14-,16-,17-/m1/s1.
What are the key properties of (1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
(1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 368.55 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 101270022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).