(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol

C37H70O9Si2 — CID 134839778

IUPAC(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](C)[C@H](O)C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H](OCOC)C/C=C/[C@H](C)[C@@H]1OCOC
InChIInChI=1S/C37H70O9Si2/c1-16-48(17-2,18-3)45-31-24-28(5)29(38)22-23-37(11,46-47(14,15)35(6,7)8)34-33(43-36(9,10)44-34)30(41-25-39-12)21-19-20-27(4)32(31)42-26-40-13/h19-20,27-34,38H,16-18,21,24-26H2,1-15H3/b20-19+/t27-,28-,29+,30-,31-,32-,33+,34+,37+/m0/s1
InChIKeyHKGSOQPAVRXLSS-IKCUBXABSA-N
MW715.13 g/mol
LogP7.64
Rot. Bonds13

About (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol

(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol (PubChem CID 134839778) has the molecular formula C37H70O9Si2 and a molecular weight of 715.13 g/mol. Its IUPAC name is (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol.

Molecular Properties

Compound Name(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol
PubChem CID134839778
Molecular FormulaC37H70O9Si2
Molecular Weight715.13 g/mol
Exact Mass714.46
IUPAC Name(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](C)[C@H](O)C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H](OCOC)C/C=C/[C@H](C)[C@@H]1OCOC
InChIInChI=1S/C37H70O9Si2/c1-16-48(17-2,18-3)45-31-24-28(5)29(38)22-23-37(11,46-47(14,15)35(6,7)8)34-33(43-36(9,10)44-34)30(41-25-39-12)21-19-20-27(4)32(31)42-26-40-13/h19-20,27-34,38H,16-18,21,24-26H2,1-15H3/b20-19+/t27-,28-,29+,30-,31-,32-,33+,34+,37+/m0/s1
InChIKeyHKGSOQPAVRXLSS-IKCUBXABSA-N
XLogP7.64
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.13
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol with MolForge

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Related Compounds

(2R,5S,6S,8S,9S,10S)-2-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)-2,2-dimethylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6,10-dimethyl-8-triethylsilyloxydodec-11-en-3-yn-5-ol
CID 134839708
(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,13,13,17,17-heptamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol
CID 134839711
(2R,5S,6S,8S,9S,10S)-2-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6,10-dimethyl-8-triethylsilyloxydodec-11-en-3-yn-5-ol
CID 134839744
(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-6-(2-hydroxyethyl)oxan-2-ol
CID 135086556
(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6-dimethyloct-7-enyl]-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-ol
CID 10581541
1-[Tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,6-dimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodec-11-en-3-yn-5-ol
CID 10746584
(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol
CID 10973645
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 11262866
(4R)-4-[(4R,5R)-5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-1-ol
CID 11383620
(3R)-3-[(3aR,5S,6R,6aR)-6-[(Z)-but-2-enyl]-6-methoxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-1-trimethylsilylhept-6-en-1-yn-3-ol
CID 11524351
(2S)-1-[(2S,5S,7R,8R)-7-[(Z,1R)-1-hydroxy-6-tri(propan-2-yl)silyloxyhex-3-enyl]-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]hept-6-en-2-ol
CID 16120043
(E,2S,5R,6S,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-2,4,6,8-tetramethyl-7-triethylsilyloxy-5-trimethylsilyloxynon-3-en-1-ol
CID 17755166

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol?
The IUPAC name of (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol (CID 134839778) is (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol.
What is the SMILES notation for (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol?
The canonical SMILES for (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol is CC[Si](CC)(CC)O[C@H]1C[C@H](C)[C@H](O)C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H](OCOC)C/C=C/[C@H](C)[C@@H]1OCOC.
What is the InChIKey of (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol?
The InChIKey is HKGSOQPAVRXLSS-IKCUBXABSA-N. The full InChI is InChI=1S/C37H70O9Si2/c1-16-48(17-2,18-3)45-31-24-28(5)29(38)22-23-37(11,46-47(14,15)35(6,7)8)34-33(43-36(9,10)44-34)30(41-25-39-12)21-19-20-27(4)32(31)42-26-40-13/h19-20,27-34,38H,16-18,21,24-26H2,1-15H3/b20-19+/t27-,28-,29+,30-,31-,32-,33+,34+,37+/m0/s1.
What are the key properties of (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol?
(1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol has a molecular weight of 715.13 g/mol, XLogP of 7.64, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,8S,9S,10S,11E,14S,15R)-2-[tert-butyl(dimethyl)silyl]oxy-9,14-bis(methoxymethoxy)-2,6,10,17,17-pentamethyl-8-triethylsilyloxy-16,18-dioxabicyclo[13.3.0]octadec-11-en-3-yn-5-ol is sourced from PubChem (CID 134839778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).