(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

C21H40O3Si — CID 67453662

IUPAC(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
SMILESCC(C)C12CC(O[Si](C)(C)C(C)(C)C)C(C)(O1)C1CC[C@H](C)[C@@H]1[C@H]2O
InChIInChI=1S/C21H40O3Si/c1-13(2)21-12-16(23-25(8,9)19(4,5)6)20(7,24-21)15-11-10-14(3)17(15)18(21)22/h13-18,22H,10-12H2,1-9H3/t14-,15?,16?,17-,18+,20?,21?/m0/s1
InChIKeyKBRGFQKJKPMXRS-MKVFDXPMSA-N
MW368.63 g/mol
LogP4.99
Rot. Bonds3

About (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

(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 (PubChem CID 67453662) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67453662
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(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
SMILESCC(C)C12CC(O[Si](C)(C)C(C)(C)C)C(C)(O1)C1CC[C@H](C)[C@@H]1[C@H]2O
InChIInChI=1S/C21H40O3Si/c1-13(2)21-12-16(23-25(8,9)19(4,5)6)20(7,24-21)15-11-10-14(3)17(15)18(21)22/h13-18,22H,10-12H2,1-9H3/t14-,15?,16?,17-,18+,20?,21?/m0/s1
InChIKeyKBRGFQKJKPMXRS-MKVFDXPMSA-N
XLogP4.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C12CC(O[Si](C)(C)C(C)(C)C)C(C)(O1)C1CC[C@H](C)[C@@H]1[C@H]2O.
What is the InChIKey of (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?
The InChIKey is KBRGFQKJKPMXRS-MKVFDXPMSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-13(2)21-12-16(23-25(8,9)19(4,5)6)20(7,24-21)15-11-10-14(3)17(15)18(21)22/h13-18,22H,10-12H2,1-9H3/t14-,15?,16?,17-,18+,20?,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.63 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67453662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).