(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol

C26H46O4Si — CID 11328427

IUPAC(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol
SMILESCC1=CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC3(CO3)[C@@H](O)CC[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C26H46O4Si/c1-16(2)18-11-10-17(3)21-19-14-26(15-28-26)20(27)12-13-25(7,23(29-19)22(18)21)30-31(8,9)24(4,5)6/h10,16,18-23,27H,11-15H2,1-9H3/t18-,19-,20+,21-,22-,23-,25-,26?/m1/s1
InChIKeyRFNZGTBQRZTMKG-XNFVGLBLSA-N
MW450.74 g/mol
LogP5.70
Rot. Bonds3

About (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol

(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol (PubChem CID 11328427) has the molecular formula C26H46O4Si and a molecular weight of 450.74 g/mol. Its IUPAC name is (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol.

Molecular Properties

Compound Name(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol
PubChem CID11328427
Molecular FormulaC26H46O4Si
Molecular Weight450.74 g/mol
Exact Mass450.32
IUPAC Name(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol
SMILESCC1=CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC3(CO3)[C@@H](O)CC[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C26H46O4Si/c1-16(2)18-11-10-17(3)21-19-14-26(15-28-26)20(27)12-13-25(7,23(29-19)22(18)21)30-31(8,9)24(4,5)6/h10,16,18-23,27H,11-15H2,1-9H3/t18-,19-,20+,21-,22-,23-,25-,26?/m1/s1
InChIKeyRFNZGTBQRZTMKG-XNFVGLBLSA-N
XLogP5.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.74
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol?
The IUPAC name of (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol (CID 11328427) is (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol.
What is the SMILES notation for (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol?
The canonical SMILES for (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol is CC1=CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC3(CO3)[C@@H](O)CC[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2O1.
What is the InChIKey of (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol?
The InChIKey is RFNZGTBQRZTMKG-XNFVGLBLSA-N. The full InChI is InChI=1S/C26H46O4Si/c1-16(2)18-11-10-17(3)21-19-14-26(15-28-26)20(27)12-13-25(7,23(29-19)22(18)21)30-31(8,9)24(4,5)6/h10,16,18-23,27H,11-15H2,1-9H3/t18-,19-,20+,21-,22-,23-,25-,26?/m1/s1.
What are the key properties of (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol?
(1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol has a molecular weight of 450.74 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7R,8R,11S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-6,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,2'-oxirane]-11-ol is sourced from PubChem (CID 11328427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).