(1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol

C21H38O3Si — CID 72701081

IUPAC(1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1CC/C(C)=C/CC[C@@]2(C)O[C@H]2[C@H]1O
InChIInChI=1S/C21H38O3Si/c1-15-10-9-13-21(6)19(24-21)18(22)17(12-11-15)16(2)14-23-25(7,8)20(3,4)5/h10,17-19,22H,2,9,11-14H2,1,3-8H3/b15-10+/t17-,18-,19-,21+/m0/s1
InChIKeyVCEWCWIARKDAMN-WFBRUREMSA-N
MW366.62 g/mol
LogP5.22
Rot. Bonds4

About (1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol

(1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol (PubChem CID 72701081) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol.

Molecular Properties

Compound Name(1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol
PubChem CID72701081
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1CC/C(C)=C/CC[C@@]2(C)O[C@H]2[C@H]1O
InChIInChI=1S/C21H38O3Si/c1-15-10-9-13-21(6)19(24-21)18(22)17(12-11-15)16(2)14-23-25(7,8)20(3,4)5/h10,17-19,22H,2,9,11-14H2,1,3-8H3/b15-10+/t17-,18-,19-,21+/m0/s1
InChIKeyVCEWCWIARKDAMN-WFBRUREMSA-N
XLogP5.22
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol?
The IUPAC name of (1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol (CID 72701081) is (1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol.
What is the SMILES notation for (1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol?
The canonical SMILES for (1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol is C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1CC/C(C)=C/CC[C@@]2(C)O[C@H]2[C@H]1O.
What is the InChIKey of (1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol?
The InChIKey is VCEWCWIARKDAMN-WFBRUREMSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-15-10-9-13-21(6)19(24-21)18(22)17(12-11-15)16(2)14-23-25(7,8)20(3,4)5/h10,17-19,22H,2,9,11-14H2,1,3-8H3/b15-10+/t17-,18-,19-,21+/m0/s1.
What are the key properties of (1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol?
(1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol has a molecular weight of 366.62 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6E,10R)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-ol is sourced from PubChem (CID 72701081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).