(1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

C34H48O8 — CID 139597845

IUPAC(1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
SMILESCC[C@@H](C)[C@@H]1O[C@@]2(C=C[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]34O)O2
InChIInChI=1S/C34H48O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-31,35-36,38H,7,12,16-18H2,1-6H3/t19-,20+,22-,25-,26+,27+,28+,29-,30+,31-,33+,34+/m1/s1
InChIKeyXLEUIYGDSWMLCR-HAVKOEOBSA-N
MW584.75 g/mol
LogP4.31
Rot. Bonds2

About (1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

(1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (PubChem CID 139597845) has the molecular formula C34H48O8 and a molecular weight of 584.75 g/mol. Its IUPAC name is (1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.

Molecular Properties

Compound Name(1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
PubChem CID139597845
Molecular FormulaC34H48O8
Molecular Weight584.75 g/mol
Exact Mass584.33
IUPAC Name(1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
SMILESCC[C@@H](C)[C@@H]1O[C@@]2(C=C[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]34O)O2
InChIInChI=1S/C34H48O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-31,35-36,38H,7,12,16-18H2,1-6H3/t19-,20+,22-,25-,26+,27+,28+,29-,30+,31-,33+,34+/m1/s1
InChIKeyXLEUIYGDSWMLCR-HAVKOEOBSA-N
XLogP4.31
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.75
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The IUPAC name of (1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (CID 139597845) is (1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.
What is the SMILES notation for (1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The canonical SMILES for (1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is CC[C@@H](C)[C@@H]1O[C@@]2(C=C[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]34O)O2.
What is the InChIKey of (1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The InChIKey is XLEUIYGDSWMLCR-HAVKOEOBSA-N. The full InChI is InChI=1S/C34H48O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-31,35-36,38H,7,12,16-18H2,1-6H3/t19-,20+,22-,25-,26+,27+,28+,29-,30+,31-,33+,34+/m1/s1.
What are the key properties of (1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
(1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one has a molecular weight of 584.75 g/mol, XLogP of 4.31, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,3R,4'S,6R,8'R,12'S,13'S,20'R,21'R,24'R)-2-[(2R)-butan-2-yl]-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is sourced from PubChem (CID 139597845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).