[(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate

C36H52O8 — CID 101260926

IUPAC[(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\CC4COC([C@@H]42)[C@@H]1O)O[C@@]1(CC[C@H](C)C(C)O1)C3
InChIInChI=1S/C36H52O8/c1-21(2)14-31(37)40-20-27-16-30-32-26(19-41-34(32)33(27)38)9-7-8-22(3)15-23(4)10-11-28-17-29(42-35(30)39)18-36(44-28)13-12-24(5)25(6)43-36/h7-8,10,14,16,22,24-26,28-30,32-34,38H,9,11-13,15,17-20H2,1-6H3/b8-7-,23-10-/t22-,24-,25?,26?,28+,29-,30+,32-,33+,34?,36-/m0/s1
InChIKeyQSHJCXWGTCXGAX-ZCVXJSSDSA-N
MW612.80 g/mol
LogP5.99
Rot. Bonds3

About [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate

[(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate (PubChem CID 101260926) has the molecular formula C36H52O8 and a molecular weight of 612.80 g/mol. Its IUPAC name is [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate
PubChem CID101260926
Molecular FormulaC36H52O8
Molecular Weight612.80 g/mol
Exact Mass612.37
IUPAC Name[(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\CC4COC([C@@H]42)[C@@H]1O)O[C@@]1(CC[C@H](C)C(C)O1)C3
InChIInChI=1S/C36H52O8/c1-21(2)14-31(37)40-20-27-16-30-32-26(19-41-34(32)33(27)38)9-7-8-22(3)15-23(4)10-11-28-17-29(42-35(30)39)18-36(44-28)13-12-24(5)25(6)43-36/h7-8,10,14,16,22,24-26,28-30,32-34,38H,9,11-13,15,17-20H2,1-6H3/b8-7-,23-10-/t22-,24-,25?,26?,28+,29-,30+,32-,33+,34?,36-/m0/s1
InChIKeyQSHJCXWGTCXGAX-ZCVXJSSDSA-N
XLogP5.99
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
The IUPAC name of [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate (CID 101260926) is [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
The canonical SMILES for [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate is CC(C)=CC(=O)OCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\CC4COC([C@@H]42)[C@@H]1O)O[C@@]1(CC[C@H](C)C(C)O1)C3.
What is the InChIKey of [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
The InChIKey is QSHJCXWGTCXGAX-ZCVXJSSDSA-N. The full InChI is InChI=1S/C36H52O8/c1-21(2)14-31(37)40-20-27-16-30-32-26(19-41-34(32)33(27)38)9-7-8-22(3)15-23(4)10-11-28-17-29(42-35(30)39)18-36(44-28)13-12-24(5)25(6)43-36/h7-8,10,14,16,22,24-26,28-30,32-34,38H,9,11-13,15,17-20H2,1-6H3/b8-7-,23-10-/t22-,24-,25?,26?,28+,29-,30+,32-,33+,34?,36-/m0/s1.
What are the key properties of [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
[(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate has a molecular weight of 612.80 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5'S,6R,8R,10Z,13R,14Z,21R,24S)-21-hydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,22-triene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate is sourced from PubChem (CID 101260926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).