(1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

C52H94O9Si4 — CID 10328586

IUPAC(1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILESCC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@H](O[Si](C)(C)C)[C@@H](C)/C=C/C=C4\COC5[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O3)[C@]45O[Si](C)(C)C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C52H94O9Si4/c1-23-34(2)45-38(6)43(58-64(19,20)49(7,8)9)32-51(57-45)31-41-30-40(56-51)28-27-36(4)44(59-62(13,14)15)35(3)25-24-26-39-33-54-47-46(60-65(21,22)50(10,11)12)37(5)29-42(48(53)55-41)52(39,47)61-63(16,17)18/h24-27,29,34-35,38,40-47H,23,28,30-33H2,1-22H3/b25-24+,36-27+,39-26+/t34-,35-,38-,40+,41-,42-,43-,44+,45+,46+,47?,51-,52+/m0/s1
InChIKeyIBPXPFCPHOHOJZ-CBDHCWTESA-N
MW975.66 g/mol
LogP13.28
Rot. Bonds10

About (1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

(1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 10328586) has the molecular formula C52H94O9Si4 and a molecular weight of 975.66 g/mol. Its IUPAC name is (1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

Molecular Properties

Compound Name(1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
PubChem CID10328586
Molecular FormulaC52H94O9Si4
Molecular Weight975.66 g/mol
Exact Mass974.60
IUPAC Name(1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILESCC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@H](O[Si](C)(C)C)[C@@H](C)/C=C/C=C4\COC5[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O3)[C@]45O[Si](C)(C)C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C52H94O9Si4/c1-23-34(2)45-38(6)43(58-64(19,20)49(7,8)9)32-51(57-45)31-41-30-40(56-51)28-27-36(4)44(59-62(13,14)15)35(3)25-24-26-39-33-54-47-46(60-65(21,22)50(10,11)12)37(5)29-42(48(53)55-41)52(39,47)61-63(16,17)18/h24-27,29,34-35,38,40-47H,23,28,30-33H2,1-22H3/b25-24+,36-27+,39-26+/t34-,35-,38-,40+,41-,42-,43-,44+,45+,46+,47?,51-,52+/m0/s1
InChIKeyIBPXPFCPHOHOJZ-CBDHCWTESA-N
XLogP13.28
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.66
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one with MolForge

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(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
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(1R,4S,5'S,6R,6'R,8R,10E,12Z,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,12,14,16,22-pentaene-6,2'-oxane]-2-one
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(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The IUPAC name of (1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 10328586) is (1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.
What is the SMILES notation for (1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The canonical SMILES for (1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@H](O[Si](C)(C)C)[C@@H](C)/C=C/C=C4\COC5[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O3)[C@]45O[Si](C)(C)C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
The InChIKey is IBPXPFCPHOHOJZ-CBDHCWTESA-N. The full InChI is InChI=1S/C52H94O9Si4/c1-23-34(2)45-38(6)43(58-64(19,20)49(7,8)9)32-51(57-45)31-41-30-40(56-51)28-27-36(4)44(59-62(13,14)15)35(3)25-24-26-39-33-54-47-46(60-65(21,22)50(10,11)12)37(5)29-42(48(53)55-41)52(39,47)61-63(16,17)18/h24-27,29,34-35,38,40-47H,23,28,30-33H2,1-22H3/b25-24+,36-27+,39-26+/t34-,35-,38-,40+,41-,42-,43-,44+,45+,46+,47?,51-,52+/m0/s1.
What are the key properties of (1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?
(1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one has a molecular weight of 975.66 g/mol, XLogP of 13.28, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4'S,5'R,6S,6'R,8R,10E,12R,13S,14E,16E,21R,24S)-6'-[(2S)-butan-2-yl]-4',21-bis[[tert-butyl(dimethyl)silyl]oxy]-5',11,13,22-tetramethyl-12,24-bis(trimethylsilyloxy)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 10328586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).