[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate

C36H50O9 — CID 53324771

IUPAC[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-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/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
InChIInChI=1S/C36H50O9/c1-21(2)14-31(37)41-19-26-16-30-34(39)43-29-17-28(45-35(18-29)13-12-24(5)25(6)44-35)11-10-23(4)15-22(3)8-7-9-27-20-42-33(32(26)38)36(27,30)40/h7-10,14,16,22,24-25,28-30,32-33,38,40H,11-13,15,17-20H2,1-6H3/b8-7+,23-10+,27-9+/t22-,24-,25+,28+,29-,30-,32+,33+,35-,36+/m0/s1
InChIKeyBVWLKDQSGUWWQR-WJDUFONJSA-N
MW626.79 g/mol
LogP5.02
Rot. Bonds3

About [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate

[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate (PubChem CID 53324771) has the molecular formula C36H50O9 and a molecular weight of 626.79 g/mol. Its IUPAC name is [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate
PubChem CID53324771
Molecular FormulaC36H50O9
Molecular Weight626.79 g/mol
Exact Mass626.35
IUPAC Name[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-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/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
InChIInChI=1S/C36H50O9/c1-21(2)14-31(37)41-19-26-16-30-34(39)43-29-17-28(45-35(18-29)13-12-24(5)25(6)44-35)11-10-23(4)15-22(3)8-7-9-27-20-42-33(32(26)38)36(27,30)40/h7-10,14,16,22,24-25,28-30,32-33,38,40H,11-13,15,17-20H2,1-6H3/b8-7+,23-10+,27-9+/t22-,24-,25+,28+,29-,30-,32+,33+,35-,36+/m0/s1
InChIKeyBVWLKDQSGUWWQR-WJDUFONJSA-N
XLogP5.02
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-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,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
The IUPAC name of [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate (CID 53324771) is [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
The canonical SMILES for [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-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/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3.
What is the InChIKey of [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
The InChIKey is BVWLKDQSGUWWQR-WJDUFONJSA-N. The full InChI is InChI=1S/C36H50O9/c1-21(2)14-31(37)41-19-26-16-30-34(39)43-29-17-28(45-35(18-29)13-12-24(5)25(6)44-35)11-10-23(4)15-22(3)8-7-9-27-20-42-33(32(26)38)36(27,30)40/h7-10,14,16,22,24-25,28-30,32-33,38,40H,11-13,15,17-20H2,1-6H3/b8-7+,23-10+,27-9+/t22-,24-,25+,28+,29-,30-,32+,33+,35-,36+/m0/s1.
What are the key properties of [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate has a molecular weight of 626.79 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate is sourced from PubChem (CID 53324771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).