(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol

C21H36O4Si — CID 140868860

IUPAC(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C3CC3)O[C@@]1(C)[C@@H]1CC[C@]3(C)O[C@]13[C@@H]2O
InChIInChI=1S/C21H36O4Si/c1-17(2,3)26(6,7)23-15-12-20(13-8-9-13)16(22)21-14(19(15,5)25-20)10-11-18(21,4)24-21/h13-16,22H,8-12H2,1-7H3/t14-,15+,16+,18-,19-,20+,21-/m0/s1
InChIKeyVYOCKXOXDDUGSQ-GYYLUEGMSA-N
MW380.60 g/mol
LogP4.02
Rot. Bonds3

About (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol

(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol (PubChem CID 140868860) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol.

Molecular Properties

Compound Name(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
PubChem CID140868860
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C3CC3)O[C@@]1(C)[C@@H]1CC[C@]3(C)O[C@]13[C@@H]2O
InChIInChI=1S/C21H36O4Si/c1-17(2,3)26(6,7)23-15-12-20(13-8-9-13)16(22)21-14(19(15,5)25-20)10-11-18(21,4)24-21/h13-16,22H,8-12H2,1-7H3/t14-,15+,16+,18-,19-,20+,21-/m0/s1
InChIKeyVYOCKXOXDDUGSQ-GYYLUEGMSA-N
XLogP4.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
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,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?
The IUPAC name of (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol (CID 140868860) is (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol.
What is the SMILES notation for (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?
The canonical SMILES for (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C3CC3)O[C@@]1(C)[C@@H]1CC[C@]3(C)O[C@]13[C@@H]2O.
What is the InChIKey of (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?
The InChIKey is VYOCKXOXDDUGSQ-GYYLUEGMSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-17(2,3)26(6,7)23-15-12-20(13-8-9-13)16(22)21-14(19(15,5)25-20)10-11-18(21,4)24-21/h13-16,22H,8-12H2,1-7H3/t14-,15+,16+,18-,19-,20+,21-/m0/s1.
What are the key properties of (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?
(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol has a molecular weight of 380.60 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclopropyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol is sourced from PubChem (CID 140868860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).