(2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid

C21H34O7 — CID 54693553

IUPAC(2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid
SMILESCC[C@H](C)[C@@H](O)[C@@H](CCC[C@H](C)CC/C(O)=C1\C(=O)C[C@@H](C)OC1=O)C(=O)O
InChIInChI=1S/C21H34O7/c1-5-13(3)19(24)15(20(25)26)8-6-7-12(2)9-10-16(22)18-17(23)11-14(4)28-21(18)27/h12-15,19,22,24H,5-11H2,1-4H3,(H,25,26)/b18-16-/t12-,13-,14+,15+,19+/m0/s1
InChIKeyFPMWICJKXWXQAI-VIGKDXQUSA-N
MW398.50 g/mol
LogP3.40
Rot. Bonds11

About (2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid

(2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid (PubChem CID 54693553) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid.

Molecular Properties

Compound Name(2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid
PubChem CID54693553
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid
SMILESCC[C@H](C)[C@@H](O)[C@@H](CCC[C@H](C)CC/C(O)=C1\C(=O)C[C@@H](C)OC1=O)C(=O)O
InChIInChI=1S/C21H34O7/c1-5-13(3)19(24)15(20(25)26)8-6-7-12(2)9-10-16(22)18-17(23)11-14(4)28-21(18)27/h12-15,19,22,24H,5-11H2,1-4H3,(H,25,26)/b18-16-/t12-,13-,14+,15+,19+/m0/s1
InChIKeyFPMWICJKXWXQAI-VIGKDXQUSA-N
XLogP3.40
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2R,6S,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid
CID 54725624
(E,2R,6R,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]non-3-enoic acid
CID 54720494
(E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
CID 54721398
(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide
CID 165368401
(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
(2S)-2,9-dihydroxy-2-[(1S,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
CID 162866289
(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione
CID 165368389
(4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 122406002
(4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7Z)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 54704453
3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione
CID 69353225

Frequently Asked Questions

What is the IUPAC name of (2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid?
The IUPAC name of (2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid (CID 54693553) is (2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid.
What is the SMILES notation for (2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid?
The canonical SMILES for (2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid is CC[C@H](C)[C@@H](O)[C@@H](CCC[C@H](C)CC/C(O)=C1\C(=O)C[C@@H](C)OC1=O)C(=O)O.
What is the InChIKey of (2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid?
The InChIKey is FPMWICJKXWXQAI-VIGKDXQUSA-N. The full InChI is InChI=1S/C21H34O7/c1-5-13(3)19(24)15(20(25)26)8-6-7-12(2)9-10-16(22)18-17(23)11-14(4)28-21(18)27/h12-15,19,22,24H,5-11H2,1-4H3,(H,25,26)/b18-16-/t12-,13-,14+,15+,19+/m0/s1.
What are the key properties of (2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid?
(2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid has a molecular weight of 398.50 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid is sourced from PubChem (CID 54693553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).