(2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one

C39H66O10Si — CID 10700067

IUPAC(2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one
SMILESCC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CC[C@H](O)[C@@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3[C@H](OC3CCCCO3)[C@](OC3CCCCO3)(CC1=O)C2(C)C
InChIInChI=1S/C39H66O10Si/c1-24-25(40)22-39(47-28-17-13-15-21-44-28)33(46-27-16-12-14-20-43-27)31-37(9,32-30(29(24)35(39,5)6)48-36(7,8)49-32)19-18-26(41)38(31,42)23-45-50(10,11)34(2,3)4/h26-28,30-33,41-42H,12-23H2,1-11H3/t26-,27?,28?,30+,31-,32-,33-,37+,38-,39+/m0/s1
InChIKeyXFDDYRQUBBDRFP-FGFAFIGLSA-N
MW723.03 g/mol
LogP6.56
Rot. Bonds7

About (2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one

(2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one (PubChem CID 10700067) has the molecular formula C39H66O10Si and a molecular weight of 723.03 g/mol. Its IUPAC name is (2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one.

Molecular Properties

Compound Name(2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one
PubChem CID10700067
Molecular FormulaC39H66O10Si
Molecular Weight723.03 g/mol
Exact Mass722.44
IUPAC Name(2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one
SMILESCC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CC[C@H](O)[C@@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3[C@H](OC3CCCCO3)[C@](OC3CCCCO3)(CC1=O)C2(C)C
InChIInChI=1S/C39H66O10Si/c1-24-25(40)22-39(47-28-17-13-15-21-44-28)33(46-27-16-12-14-20-43-27)31-37(9,32-30(29(24)35(39,5)6)48-36(7,8)49-32)19-18-26(41)38(31,42)23-45-50(10,11)34(2,3)4/h26-28,30-33,41-42H,12-23H2,1-11H3/t26-,27?,28?,30+,31-,32-,33-,37+,38-,39+/m0/s1
InChIKeyXFDDYRQUBBDRFP-FGFAFIGLSA-N
XLogP6.56
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.03
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one?
The IUPAC name of (2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one (CID 10700067) is (2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one.
What is the SMILES notation for (2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one?
The canonical SMILES for (2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one is CC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CC[C@H](O)[C@@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3[C@H](OC3CCCCO3)[C@](OC3CCCCO3)(CC1=O)C2(C)C.
What is the InChIKey of (2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one?
The InChIKey is XFDDYRQUBBDRFP-FGFAFIGLSA-N. The full InChI is InChI=1S/C39H66O10Si/c1-24-25(40)22-39(47-28-17-13-15-21-44-28)33(46-27-16-12-14-20-43-27)31-37(9,32-30(29(24)35(39,5)6)48-36(7,8)49-32)19-18-26(41)38(31,42)23-45-50(10,11)34(2,3)4/h26-28,30-33,41-42H,12-23H2,1-11H3/t26-,27?,28?,30+,31-,32-,33-,37+,38-,39+/m0/s1.
What are the key properties of (2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one?
(2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one has a molecular weight of 723.03 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one is sourced from PubChem (CID 10700067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).