(3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione

C18H28O8 — CID 69480817

IUPAC(3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione
SMILESC=CC1CCCCCCCC(=O)[C@@](O)([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C1=O
InChIInChI=1S/C18H28O8/c1-2-11-8-6-4-3-5-7-9-13(21)18(26,16(24)14(11)22)17(25)15(23)12(20)10-19/h2,11-12,15,17,19-20,23,25-26H,1,3-10H2/t11?,12-,15-,17+,18+/m1/s1
InChIKeyHNARCFYOGRZGLX-REHUAGCJSA-N
MW372.41 g/mol
LogP-0.95
Rot. Bonds5

About (3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione

(3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione (PubChem CID 69480817) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is (3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione.

Molecular Properties

Compound Name(3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione
PubChem CID69480817
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name(3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione
SMILESC=CC1CCCCCCCC(=O)[C@@](O)([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C1=O
InChIInChI=1S/C18H28O8/c1-2-11-8-6-4-3-5-7-9-13(21)18(26,16(24)14(11)22)17(25)15(23)12(20)10-19/h2,11-12,15,17,19-20,23,25-26H,1,3-10H2/t11?,12-,15-,17+,18+/m1/s1
InChIKeyHNARCFYOGRZGLX-REHUAGCJSA-N
XLogP-0.95
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione?
The IUPAC name of (3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione (CID 69480817) is (3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione.
What is the SMILES notation for (3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione?
The canonical SMILES for (3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione is C=CC1CCCCCCCC(=O)[C@@](O)([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C1=O.
What is the InChIKey of (3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione?
The InChIKey is HNARCFYOGRZGLX-REHUAGCJSA-N. The full InChI is InChI=1S/C18H28O8/c1-2-11-8-6-4-3-5-7-9-13(21)18(26,16(24)14(11)22)17(25)15(23)12(20)10-19/h2,11-12,15,17,19-20,23,25-26H,1,3-10H2/t11?,12-,15-,17+,18+/m1/s1.
What are the key properties of (3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione?
(3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione has a molecular weight of 372.41 g/mol, XLogP of -0.95, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-12-ethenyl-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclododecane-1,2,4-trione is sourced from PubChem (CID 69480817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).