(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal

C17H30O3 — CID 23630430

IUPAC(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal
SMILESC/C=C(\C)C[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C=O)[C@@H]1C
InChIInChI=1S/C17H30O3/c1-8-11(2)9-12(3)15-14(5)16(13(4)10-18)20-17(6,7)19-15/h8,10,12-16H,9H2,1-7H3/b11-8+/t12-,13+,14+,15-,16-/m0/s1
InChIKeyULEZAAKXOYRBOV-MBEXMBSWSA-N
MW282.42 g/mol
LogP3.97
Rot. Bonds5

About (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal

(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal (PubChem CID 23630430) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal
PubChem CID23630430
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal
SMILESC/C=C(\C)C[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C=O)[C@@H]1C
InChIInChI=1S/C17H30O3/c1-8-11(2)9-12(3)15-14(5)16(13(4)10-18)20-17(6,7)19-15/h8,10,12-16H,9H2,1-7H3/b11-8+/t12-,13+,14+,15-,16-/m0/s1
InChIKeyULEZAAKXOYRBOV-MBEXMBSWSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal
CID 59958289
6-(2,8-Dimethylnona-2,7-dien-5-yl)oxan-2-one
CID 70521060
5-Methyl-6-[1-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 88464450
2-[(2S,4R,6R)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde
CID 9838278
2-methyl-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal
CID 10967514
2-[(2S,4S,6S)-2-methyl-6-(7-methyloct-6-enyl)-1,3-dioxan-4-yl]acetaldehyde
CID 11119104
(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
CID 11196452
2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde
CID 11325456
(E)-3,5,11,13-tetramethoxy-2,4,6,8,10,12-hexamethyltridec-8-enal
CID 20660603
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-2,7-dimethyloct-6-en-3-one
CID 23249723
2-[(2R,5R)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde
CID 23630551
(2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal
CID 53342619

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal?
The IUPAC name of (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal (CID 23630430) is (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal.
What is the SMILES notation for (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal?
The canonical SMILES for (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal is C/C=C(\C)C[C@H](C)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C=O)[C@@H]1C.
What is the InChIKey of (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal?
The InChIKey is ULEZAAKXOYRBOV-MBEXMBSWSA-N. The full InChI is InChI=1S/C17H30O3/c1-8-11(2)9-12(3)15-14(5)16(13(4)10-18)20-17(6,7)19-15/h8,10,12-16H,9H2,1-7H3/b11-8+/t12-,13+,14+,15-,16-/m0/s1.
What are the key properties of (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal?
(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal has a molecular weight of 282.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal is sourced from PubChem (CID 23630430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).