(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

C24H34O8 — CID 54704453

IUPAC(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
SMILESC=C(C/C=C/[C@]1(C(=O)O)OC(C)(C)O[C@@H]1[C@@H](C)CC)CC/C(O)=C1\C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C24H34O8/c1-7-15(3)20-24(22(28)29,32-23(5,6)31-20)12-8-9-14(2)10-11-17(25)19-18(26)13-16(4)30-21(19)27/h8,12,15-16,20,25H,2,7,9-11,13H2,1,3-6H3,(H,28,29)/b12-8+,19-17-/t15-,16+,20+,24-/m0/s1
InChIKeyPTMFIJMLUNQIEL-ZJPRCRJBSA-N
MW450.53 g/mol
LogP4.01
Rot. Bonds9

About (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

(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 (PubChem CID 54704453) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54704453
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name(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
SMILESC=C(C/C=C/[C@]1(C(=O)O)OC(C)(C)O[C@@H]1[C@@H](C)CC)CC/C(O)=C1\C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C24H34O8/c1-7-15(3)20-24(22(28)29,32-23(5,6)31-20)12-8-9-14(2)10-11-17(25)19-18(26)13-16(4)30-21(19)27/h8,12,15-16,20,25H,2,7,9-11,13H2,1,3-6H3,(H,28,29)/b12-8+,19-17-/t15-,16+,20+,24-/m0/s1
InChIKeyPTMFIJMLUNQIEL-ZJPRCRJBSA-N
XLogP4.01
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide
CID 165368401
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
(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
(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
(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
(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione
CID 165368389
3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione
CID 69353225

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C/C=C/[C@]1(C(=O)O)OC(C)(C)O[C@@H]1[C@@H](C)CC)CC/C(O)=C1\C(=O)C[C@@H](C)OC1=O.
What is the InChIKey of (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?
The InChIKey is PTMFIJMLUNQIEL-ZJPRCRJBSA-N. The full InChI is InChI=1S/C24H34O8/c1-7-15(3)20-24(22(28)29,32-23(5,6)31-20)12-8-9-14(2)10-11-17(25)19-18(26)13-16(4)30-21(19)27/h8,12,15-16,20,25H,2,7,9-11,13H2,1,3-6H3,(H,28,29)/b12-8+,19-17-/t15-,16+,20+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 450.53 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54704453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).