(E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid

C24H38O8 — CID 134945629

IUPAC(E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid
SMILESC/C(=C\[C@@H](C)C(=O)[C@H](C)[C@H](O)CC(=O)O)[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C24H38O8/c1-13-7-6-8-14(2)23(32-24(31)22(30)18(25)10-9-13)16(4)11-15(3)21(29)17(5)19(26)12-20(27)28/h9-11,13-15,17-19,22-23,25-26,30H,6-8,12H2,1-5H3,(H,27,28)/b10-9+,16-11+/t13-,14+,15-,17-,18-,19-,22-,23+/m1/s1
InChIKeyAHSIWIKONFOGDL-JQSIYGODSA-N
MW454.56 g/mol
LogP2.26
Rot. Bonds7

About (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid

(E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid (PubChem CID 134945629) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid.

Molecular Properties

Compound Name(E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid
PubChem CID134945629
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Name(E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid
SMILESC/C(=C\[C@@H](C)C(=O)[C@H](C)[C@H](O)CC(=O)O)[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C24H38O8/c1-13-7-6-8-14(2)23(32-24(31)22(30)18(25)10-9-13)16(4)11-15(3)21(29)17(5)19(26)12-20(27)28/h9-11,13-15,17-19,22-23,25-26,30H,6-8,12H2,1-5H3,(H,27,28)/b10-9+,16-11+/t13-,14+,15-,17-,18-,19-,22-,23+/m1/s1
InChIKeyAHSIWIKONFOGDL-JQSIYGODSA-N
XLogP2.26
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid?
The IUPAC name of (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid (CID 134945629) is (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid.
What is the SMILES notation for (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid?
The canonical SMILES for (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid is C/C(=C\[C@@H](C)C(=O)[C@H](C)[C@H](O)CC(=O)O)[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C.
What is the InChIKey of (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid?
The InChIKey is AHSIWIKONFOGDL-JQSIYGODSA-N. The full InChI is InChI=1S/C24H38O8/c1-13-7-6-8-14(2)23(32-24(31)22(30)18(25)10-9-13)16(4)11-15(3)21(29)17(5)19(26)12-20(27)28/h9-11,13-15,17-19,22-23,25-26,30H,6-8,12H2,1-5H3,(H,27,28)/b10-9+,16-11+/t13-,14+,15-,17-,18-,19-,22-,23+/m1/s1.
What are the key properties of (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid?
(E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid has a molecular weight of 454.56 g/mol, XLogP of 2.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-hydroxy-4,6-dimethyl-5-oxonon-7-enoic acid is sourced from PubChem (CID 134945629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).