(E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal

C19H28O7 — CID 52916564

IUPAC(E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal
SMILESCO[C@@H](CC1=CC(=O)OC(C)(C)O1)C[C@H]1OC(C)(C)O[C@@H]1/C=C(\C)C=O
InChIInChI=1S/C19H28O7/c1-12(11-20)7-15-16(25-19(4,5)24-15)9-13(22-6)8-14-10-17(21)26-18(2,3)23-14/h7,10-11,13,15-16H,8-9H2,1-6H3/b12-7+/t13-,15+,16+/m0/s1
InChIKeyXOLNRKTTXNJUAJ-LDPZUGJDSA-N
MW368.43 g/mol
LogP2.64
Rot. Bonds7

About (E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal

(E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal (PubChem CID 52916564) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is (E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal
PubChem CID52916564
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name(E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal
SMILESCO[C@@H](CC1=CC(=O)OC(C)(C)O1)C[C@H]1OC(C)(C)O[C@@H]1/C=C(\C)C=O
InChIInChI=1S/C19H28O7/c1-12(11-20)7-15-16(25-19(4,5)24-15)9-13(22-6)8-14-10-17(21)26-18(2,3)23-14/h7,10-11,13,15-16H,8-9H2,1-6H3/b12-7+/t13-,15+,16+/m0/s1
InChIKeyXOLNRKTTXNJUAJ-LDPZUGJDSA-N
XLogP2.64
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3'S,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 2-methylbut-2-enoate
CID 162870098
[(1S,2R,3'S,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] (Z)-2-methylbut-2-enoate
CID 163190884
4-Angeloyloxy-8,9-epoxy-7-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]non-2-ene
CID 129685425
ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate
CID 134971658
[(2E,3R,4R,5S)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 10891851
[(2E,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 11033837
[(2S,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 11198530
[(2R)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate
CID 71661427
[(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate
CID 71664121
[(2Z,3R,4S,5R)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 100966918
[(2Z,3R,4R,5S)-4-acetyloxy-2-(2-oxoethylidene)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 100966919
[(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate
CID 101078797

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal?
The IUPAC name of (E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal (CID 52916564) is (E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal?
The canonical SMILES for (E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal is CO[C@@H](CC1=CC(=O)OC(C)(C)O1)C[C@H]1OC(C)(C)O[C@@H]1/C=C(\C)C=O.
What is the InChIKey of (E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal?
The InChIKey is XOLNRKTTXNJUAJ-LDPZUGJDSA-N. The full InChI is InChI=1S/C19H28O7/c1-12(11-20)7-15-16(25-19(4,5)24-15)9-13(22-6)8-14-10-17(21)26-18(2,3)23-14/h7,10-11,13,15-16H,8-9H2,1-6H3/b12-7+/t13-,15+,16+/m0/s1.
What are the key properties of (E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal?
(E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal has a molecular weight of 368.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal is sourced from PubChem (CID 52916564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).