(2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone

C29H44O8 — CID 46703434

IUPAC(2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone
SMILESCCC(=O)[C@@H](C)[C@H](O)[C@H](C)C(=O)C(C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)c1oc(CC)c(C)c(=O)c1C
InChIInChI=1S/C29H44O8/c1-11-21(30)13(3)23(31)15(5)25(33)16(6)26(34)17(7)27(35)18(8)28(36)20(10)29-19(9)24(32)14(4)22(12-2)37-29/h13,15-18,20,23,27,31,35H,11-12H2,1-10H3/t13-,15+,16?,17-,18-,20+,23+,27-/m1/s1
InChIKeyRJXNYZDLMKOERM-GFADUPKISA-N
MW520.66 g/mol
LogP3.51
Rot. Bonds14

About (2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone

(2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone (PubChem CID 46703434) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is (2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone.

Molecular Properties

Compound Name(2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone
PubChem CID46703434
Molecular FormulaC29H44O8
Molecular Weight520.66 g/mol
Exact Mass520.30
IUPAC Name(2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone
SMILESCCC(=O)[C@@H](C)[C@H](O)[C@H](C)C(=O)C(C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)c1oc(CC)c(C)c(=O)c1C
InChIInChI=1S/C29H44O8/c1-11-21(30)13(3)23(31)15(5)25(33)16(6)26(34)17(7)27(35)18(8)28(36)20(10)29-19(9)24(32)14(4)22(12-2)37-29/h13,15-18,20,23,27,31,35H,11-12H2,1-10H3/t13-,15+,16?,17-,18-,20+,23+,27-/m1/s1
InChIKeyRJXNYZDLMKOERM-GFADUPKISA-N
XLogP3.51
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone?
The IUPAC name of (2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone (CID 46703434) is (2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone.
What is the SMILES notation for (2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone?
The canonical SMILES for (2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone is CCC(=O)[C@@H](C)[C@H](O)[C@H](C)C(=O)C(C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)c1oc(CC)c(C)c(=O)c1C.
What is the InChIKey of (2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone?
The InChIKey is RJXNYZDLMKOERM-GFADUPKISA-N. The full InChI is InChI=1S/C29H44O8/c1-11-21(30)13(3)23(31)15(5)25(33)16(6)26(34)17(7)27(35)18(8)28(36)20(10)29-19(9)24(32)14(4)22(12-2)37-29/h13,15-18,20,23,27,31,35H,11-12H2,1-10H3/t13-,15+,16?,17-,18-,20+,23+,27-/m1/s1.
What are the key properties of (2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone?
(2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone has a molecular weight of 520.66 g/mol, XLogP of 3.51, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S,10S,11S,12S)-2-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-5,11-dihydroxy-4,6,8,10,12-pentamethylpentadecane-3,7,9,13-tetrone is sourced from PubChem (CID 46703434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).