(E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol

C22H38O5Si — CID 58077829

IUPAC(E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol
SMILESCC[C@H]1CC[C@@H]2O[C@@H](C(O)/C=C/[Si](C)(C)C)C3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C22H38O5Si/c1-5-15-9-10-17-19(24-15)21-20(26-22(27-21)12-7-6-8-13-22)18(25-17)16(23)11-14-28(2,3)4/h11,14-21,23H,5-10,12-13H2,1-4H3/b14-11+/t15-,16?,17-,18-,19-,20?,21-/m0/s1
InChIKeyLAKHGQNPAJVRPC-UASIBKDUSA-N
MW410.63 g/mol
LogP3.95
Rot. Bonds4

About (E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol

(E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol (PubChem CID 58077829) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is (E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol
PubChem CID58077829
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Name(E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol
SMILESCC[C@H]1CC[C@@H]2O[C@@H](C(O)/C=C/[Si](C)(C)C)C3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C22H38O5Si/c1-5-15-9-10-17-19(24-15)21-20(26-22(27-21)12-7-6-8-13-22)18(25-17)16(23)11-14-28(2,3)4/h11,14-21,23H,5-10,12-13H2,1-4H3/b14-11+/t15-,16?,17-,18-,19-,20?,21-/m0/s1
InChIKeyLAKHGQNPAJVRPC-UASIBKDUSA-N
XLogP3.95
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol?
The IUPAC name of (E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol (CID 58077829) is (E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol.
What is the SMILES notation for (E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol?
The canonical SMILES for (E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol is CC[C@H]1CC[C@@H]2O[C@@H](C(O)/C=C/[Si](C)(C)C)C3OC4(CCCCC4)O[C@H]3[C@H]2O1.
What is the InChIKey of (E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol?
The InChIKey is LAKHGQNPAJVRPC-UASIBKDUSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-5-15-9-10-17-19(24-15)21-20(26-22(27-21)12-7-6-8-13-22)18(25-17)16(23)11-14-28(2,3)4/h11,14-21,23H,5-10,12-13H2,1-4H3/b14-11+/t15-,16?,17-,18-,19-,20?,21-/m0/s1.
What are the key properties of (E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol?
(E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol has a molecular weight of 410.63 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,2S,7S,9S,12S)-12-ethylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-7-yl]-3-trimethylsilylprop-2-en-1-ol is sourced from PubChem (CID 58077829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).