(2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid

C13H22O4 — CID 11425029

IUPAC(2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid
SMILESC=C1COC(C)(C)O[C@H]1[C@@H](C)C[C@@H](C)C(=O)O
InChIInChI=1S/C13H22O4/c1-8(6-9(2)12(14)15)11-10(3)7-16-13(4,5)17-11/h8-9,11H,3,6-7H2,1-2,4-5H3,(H,14,15)/t8-,9+,11-/m0/s1
InChIKeyRZXDKYRIOCDEDP-NGZCFLSTSA-N
MW242.31 g/mol
LogP2.44
Rot. Bonds4

About (2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid

(2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid (PubChem CID 11425029) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid
PubChem CID11425029
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid
SMILESC=C1COC(C)(C)O[C@H]1[C@@H](C)C[C@@H](C)C(=O)O
InChIInChI=1S/C13H22O4/c1-8(6-9(2)12(14)15)11-10(3)7-16-13(4,5)17-11/h8-9,11H,3,6-7H2,1-2,4-5H3,(H,14,15)/t8-,9+,11-/m0/s1
InChIKeyRZXDKYRIOCDEDP-NGZCFLSTSA-N
XLogP2.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 101244646
(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 101244648
5-Acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid
CID 57274754
(3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-prop-1-en-2-yloxan-2-one
CID 59891881
(3R,4R,5R,6S)-4-hydroxy-3,5-dimethyl-6-prop-1-en-2-yloxan-2-one
CID 59891925
6-Methyl-3-(3-methyl-2-pent-4-enoyloxybut-3-enyl)dec-9-enoic acid
CID 169192298
tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate
CID 11185221
methyl 2-[(2R,4R,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-[(E)-pent-2-en-2-yl]oxan-2-yl]acetate
CID 14705405
methyl 2-[(2R,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-[(E)-pent-2-en-2-yl]oxan-2-yl]acetate
CID 14705406
methyl 2-[(2R,4R,5S,6S)-4-hydroxy-2-methoxy-5-methyl-6-[(E)-pent-2-en-2-yl]oxan-2-yl]acetate
CID 14705408
methyl 2-[(2R,4S,5S,6S)-4-hydroxy-2-methoxy-5-methyl-6-[(E)-pent-2-en-2-yl]oxan-2-yl]acetate
CID 21770700
methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
CID 23253312

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid?
The IUPAC name of (2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid (CID 11425029) is (2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid.
What is the SMILES notation for (2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid?
The canonical SMILES for (2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid is C=C1COC(C)(C)O[C@H]1[C@@H](C)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid?
The InChIKey is RZXDKYRIOCDEDP-NGZCFLSTSA-N. The full InChI is InChI=1S/C13H22O4/c1-8(6-9(2)12(14)15)11-10(3)7-16-13(4,5)17-11/h8-9,11H,3,6-7H2,1-2,4-5H3,(H,14,15)/t8-,9+,11-/m0/s1.
What are the key properties of (2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid?
(2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid is sourced from PubChem (CID 11425029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).