(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-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid

C25H40O8 — CID 56935649

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-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid
SMILESCO[C@H](CC(=O)O)[C@@H](C)C(=O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C25H40O8/c1-14-8-7-9-15(2)24(33-25(31)23(30)19(26)11-10-14)17(4)12-16(3)22(29)18(5)20(32-6)13-21(27)28/h10-12,14-16,18-20,23-24,26,30H,7-9,13H2,1-6H3,(H,27,28)/b11-10+,17-12+/t14-,15+,16-,18-,19-,20-,23-,24+/m1/s1
InChIKeyWCKOGWVWLFJJJX-ZCXGUVEESA-N
MW468.59 g/mol
LogP2.91
Rot. Bonds8

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-methoxy-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-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid (PubChem CID 56935649) has the molecular formula C25H40O8 and a molecular weight of 468.59 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-methoxy-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-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid
PubChem CID56935649
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
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-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid
SMILESCO[C@H](CC(=O)O)[C@@H](C)C(=O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C25H40O8/c1-14-8-7-9-15(2)24(33-25(31)23(30)19(26)11-10-14)17(4)12-16(3)22(29)18(5)20(32-6)13-21(27)28/h10-12,14-16,18-20,23-24,26,30H,7-9,13H2,1-6H3,(H,27,28)/b11-10+,17-12+/t14-,15+,16-,18-,19-,20-,23-,24+/m1/s1
InChIKeyWCKOGWVWLFJJJX-ZCXGUVEESA-N
XLogP2.91
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 52.91
H-Bond Donors ≤ 53
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-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid with MolForge

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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-methoxy-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-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid (CID 56935649) 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-methoxy-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-methoxy-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-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid is CO[C@H](CC(=O)O)[C@@H](C)C(=O)[C@H](C)/C=C(\C)[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-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid?
The InChIKey is WCKOGWVWLFJJJX-ZCXGUVEESA-N. The full InChI is InChI=1S/C25H40O8/c1-14-8-7-9-15(2)24(33-25(31)23(30)19(26)11-10-14)17(4)12-16(3)22(29)18(5)20(32-6)13-21(27)28/h10-12,14-16,18-20,23-24,26,30H,7-9,13H2,1-6H3,(H,27,28)/b11-10+,17-12+/t14-,15+,16-,18-,19-,20-,23-,24+/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-methoxy-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-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid has a molecular weight of 468.59 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 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-methoxy-4,6-dimethyl-5-oxonon-7-enoic acid is sourced from PubChem (CID 56935649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).