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

C21H38O4Si — CID 46243246

IUPAC(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
SMILESCC(C)[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O1)[C@@H]1CC[C@]3(C)O[C@]13[C@@H]2O
InChIInChI=1S/C21H38O4Si/c1-13(2)20-12-15(23-26(8,9)17(3,4)5)19(7,25-20)14-10-11-18(6)21(14,24-18)16(20)22/h13-16,22H,10-12H2,1-9H3/t14-,15+,16+,18-,19-,20+,21-/m0/s1
InChIKeyHSNBCOVOQMATFF-GYYLUEGMSA-N
MW382.62 g/mol
LogP4.26
Rot. Bonds3

About (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-9-propan-2-yl-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-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol (PubChem CID 46243246) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-9-propan-2-yl-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-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
PubChem CID46243246
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
SMILESCC(C)[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O1)[C@@H]1CC[C@]3(C)O[C@]13[C@@H]2O
InChIInChI=1S/C21H38O4Si/c1-13(2)20-12-15(23-26(8,9)17(3,4)5)19(7,25-20)14-10-11-18(6)21(14,24-18)16(20)22/h13-16,22H,10-12H2,1-9H3/t14-,15+,16+,18-,19-,20+,21-/m0/s1
InChIKeyHSNBCOVOQMATFF-GYYLUEGMSA-N
XLogP4.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.26
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-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol with MolForge

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Related Compounds

(1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
CID 44597031
(1S,2R,5R,6R,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-ol
CID 46243247
2-[(1R,2R,5R,6R,7R,8R,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecan-8-yl]propan-2-ol
CID 46900164
(1R,2S,5S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
CID 134840483
(5S,6S,7R)-10-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-ol
CID 67453662
10-[Tert-butyl(dimethyl)silyl]oxy-1,5,8-trimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-ol
CID 89981223
(2R,5R,6R,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-ol
CID 89981298
(1S,2R,6R,7S,8R)-10-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-ol
CID 89982431
2,5,11-Trimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
CID 123850062
(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
(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-cyclohexyl-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
CID 140868881
(1S,2S,5R,8S,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-iodo-1,5-dimethyl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
CID 173653288

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-9-propan-2-yl-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-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol (CID 46243246) is (1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-9-propan-2-yl-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-1,5-dimethyl-9-propan-2-yl-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-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol is CC(C)[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O1)[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-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?
The InChIKey is HSNBCOVOQMATFF-GYYLUEGMSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-13(2)20-12-15(23-26(8,9)17(3,4)5)19(7,25-20)14-10-11-18(6)21(14,24-18)16(20)22/h13-16,22H,10-12H2,1-9H3/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-1,5-dimethyl-9-propan-2-yl-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-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol has a molecular weight of 382.62 g/mol, XLogP of 4.26, 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-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol is sourced from PubChem (CID 46243246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).