(1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one

C35H62O7Si2 — CID 13071567

IUPAC(1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
SMILESCOC1CC2C=CC3C4C(O)C(C)C(O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@]24/C(C)=C/C(C)C(C(C)O[Si](C)(C)C(C)(C)C)OC1=O
InChIInChI=1S/C35H62O7Si2/c1-20-18-21(2)35-24(19-26(38-11)32(37)39-29(20)23(4)41-43(12,13)33(5,6)7)16-17-25-27(35)28(36)22(3)30(31(25)40-35)42-44(14,15)34(8,9)10/h16-18,20,22-31,36H,19H2,1-15H3/b21-18+/t20?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,35-/m1/s1
InChIKeyJHHIKEOYRNJPNF-BRXMISIMSA-N
MW651.05 g/mol
LogP7.27
Rot. Bonds6

About (1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one

(1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one (PubChem CID 13071567) has the molecular formula C35H62O7Si2 and a molecular weight of 651.05 g/mol. Its IUPAC name is (1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one.

Molecular Properties

Compound Name(1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
PubChem CID13071567
Molecular FormulaC35H62O7Si2
Molecular Weight651.05 g/mol
Exact Mass650.40
IUPAC Name(1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
SMILESCOC1CC2C=CC3C4C(O)C(C)C(O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@]24/C(C)=C/C(C)C(C(C)O[Si](C)(C)C(C)(C)C)OC1=O
InChIInChI=1S/C35H62O7Si2/c1-20-18-21(2)35-24(19-26(38-11)32(37)39-29(20)23(4)41-43(12,13)33(5,6)7)16-17-25-27(35)28(36)22(3)30(31(25)40-35)42-44(14,15)34(8,9)10/h16-18,20,22-31,36H,19H2,1-15H3/b21-18+/t20?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,35-/m1/s1
InChIKeyJHHIKEOYRNJPNF-BRXMISIMSA-N
XLogP7.27
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.05
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The IUPAC name of (1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one (CID 13071567) is (1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one.
What is the SMILES notation for (1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The canonical SMILES for (1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one is COC1CC2C=CC3C4C(O)C(C)C(O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@]24/C(C)=C/C(C)C(C(C)O[Si](C)(C)C(C)(C)C)OC1=O.
What is the InChIKey of (1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The InChIKey is JHHIKEOYRNJPNF-BRXMISIMSA-N. The full InChI is InChI=1S/C35H62O7Si2/c1-20-18-21(2)35-24(19-26(38-11)32(37)39-29(20)23(4)41-43(12,13)33(5,6)7)16-17-25-27(35)28(36)22(3)30(31(25)40-35)42-44(14,15)34(8,9)10/h16-18,20,22-31,36H,19H2,1-15H3/b21-18+/t20?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,35-/m1/s1.
What are the key properties of (1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
(1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one has a molecular weight of 651.05 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,18E)-4-[tert-butyl(dimethyl)silyl]oxy-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one is sourced from PubChem (CID 13071567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).