(1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol

C24H42O3Si — CID 10927646

IUPAC(1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol
SMILESCC(C)(C)[Si](C)(C)OCCCCCCCC[C@]12O[C@H]1[C@H](O)[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C24H42O3Si/c1-23(2,3)28(4,5)26-15-11-9-7-6-8-10-14-24-20-18-13-12-17(16-18)19(20)21(25)22(24)27-24/h12-13,17-22,25H,6-11,14-16H2,1-5H3/t17-,18+,19-,20+,21+,22-,24+/m0/s1
InChIKeyFOTXTALGWFCKIU-HMBAJOOYSA-N
MW406.68 g/mol
LogP5.69
Rot. Bonds10

About (1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol

(1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol (PubChem CID 10927646) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is (1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol.

Molecular Properties

Compound Name(1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol
PubChem CID10927646
Molecular FormulaC24H42O3Si
Molecular Weight406.68 g/mol
Exact Mass406.29
IUPAC Name(1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol
SMILESCC(C)(C)[Si](C)(C)OCCCCCCCC[C@]12O[C@H]1[C@H](O)[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C24H42O3Si/c1-23(2,3)28(4,5)26-15-11-9-7-6-8-10-14-24-20-18-13-12-17(16-18)19(20)21(25)22(24)27-24/h12-13,17-22,25H,6-11,14-16H2,1-5H3/t17-,18+,19-,20+,21+,22-,24+/m0/s1
InChIKeyFOTXTALGWFCKIU-HMBAJOOYSA-N
XLogP5.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol?
The IUPAC name of (1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol (CID 10927646) is (1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol.
What is the SMILES notation for (1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol?
The canonical SMILES for (1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol is CC(C)(C)[Si](C)(C)OCCCCCCCC[C@]12O[C@H]1[C@H](O)[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol?
The InChIKey is FOTXTALGWFCKIU-HMBAJOOYSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-23(2,3)28(4,5)26-15-11-9-7-6-8-10-14-24-20-18-13-12-17(16-18)19(20)21(25)22(24)27-24/h12-13,17-22,25H,6-11,14-16H2,1-5H3/t17-,18+,19-,20+,21+,22-,24+/m0/s1.
What are the key properties of (1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol?
(1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol has a molecular weight of 406.68 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S,6R,7S,8R)-3-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-ol is sourced from PubChem (CID 10927646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).