[(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol

C27H46O4Si — CID 10027377

IUPAC[(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol
SMILESCCO[C@@H]1C[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]3[C@@]4(C)CC=C[C@@H](C)[C@@H]4C[C@@H](O1)[C@]32CO
InChIInChI=1S/C27H46O4Si/c1-9-29-24-16-20-21(31-32(7,8)25(3,4)5)12-13-22-26(6)14-10-11-18(2)19(26)15-23(30-24)27(20,22)17-28/h10-12,18-20,22-24,28H,9,13-17H2,1-8H3/t18-,19+,20+,22-,23-,24+,26+,27+/m1/s1
InChIKeyNIZGNEILAYIBLR-FSWMOUKGSA-N
MW462.75 g/mol
LogP6.28
Rot. Bonds5

About [(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol

[(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol (PubChem CID 10027377) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is [(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol.

Molecular Properties

Compound Name[(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol
PubChem CID10027377
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Name[(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol
SMILESCCO[C@@H]1C[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]3[C@@]4(C)CC=C[C@@H](C)[C@@H]4C[C@@H](O1)[C@]32CO
InChIInChI=1S/C27H46O4Si/c1-9-29-24-16-20-21(31-32(7,8)25(3,4)5)12-13-22-26(6)14-10-11-18(2)19(26)15-23(30-24)27(20,22)17-28/h10-12,18-20,22-24,28H,9,13-17H2,1-8H3/t18-,19+,20+,22-,23-,24+,26+,27+/m1/s1
InChIKeyNIZGNEILAYIBLR-FSWMOUKGSA-N
XLogP6.28
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 56.28
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'}

Analyze [(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol?
The IUPAC name of [(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol (CID 10027377) is [(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol.
What is the SMILES notation for [(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol?
The canonical SMILES for [(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol is CCO[C@@H]1C[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]3[C@@]4(C)CC=C[C@@H](C)[C@@H]4C[C@@H](O1)[C@]32CO.
What is the InChIKey of [(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol?
The InChIKey is NIZGNEILAYIBLR-FSWMOUKGSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-9-29-24-16-20-21(31-32(7,8)25(3,4)5)12-13-22-26(6)14-10-11-18(2)19(26)15-23(30-24)27(20,22)17-28/h10-12,18-20,22-24,28H,9,13-17H2,1-8H3/t18-,19+,20+,22-,23-,24+,26+,27+/m1/s1.
What are the key properties of [(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol?
[(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol has a molecular weight of 462.75 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7S,9R,11S,13R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-17-yl]methanol is sourced from PubChem (CID 10027377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).