(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal

C13H22O3 — CID 71534368

IUPAC(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal
SMILESC=CC[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C=O)[C@@H]1C
InChIInChI=1S/C13H22O3/c1-6-7-11-10(3)12(9(2)8-14)16-13(4,5)15-11/h6,8-12H,1,7H2,2-5H3/t9-,10-,11+,12+/m1/s1
InChIKeyVNCYTSALCKDOOO-WYUUTHIRSA-N
MW226.32 g/mol
LogP2.55
Rot. Bonds4

About (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal

(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal (PubChem CID 71534368) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal
PubChem CID71534368
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal
SMILESC=CC[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C=O)[C@@H]1C
InChIInChI=1S/C13H22O3/c1-6-7-11-10(3)12(9(2)8-14)16-13(4,5)15-11/h6,8-12H,1,7H2,2-5H3/t9-,10-,11+,12+/m1/s1
InChIKeyVNCYTSALCKDOOO-WYUUTHIRSA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.55
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-prop-2-enyl-1,3-dioxan-4-yl]propanal with MolForge

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Related Compounds

(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
(2R,5S,6R)-2,6-dimethyl-5-(oxan-2-yloxy)oct-7-enal
CID 10879663
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
(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
CID 11196452
(2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal
CID 14511001
(2R)-2-[(4S,5S,6R)-6-ethenyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
CID 44235122
(2S)-2-[(4S,6R)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]propanal
CID 53342619
(3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one
CID 71534370
2-methyl-2-[(4S,5S,6S)-2,2,5-trimethyl-6-[(2R)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal
CID 101089780
2-methyl-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]propanal
CID 101089781
(4S,5R)-5-(methoxymethoxy)-4-methyloct-7-enal
CID 101879121
(2S)-2-[(2R,4S)-6-oxo-4-prop-2-enyloxan-2-yl]propanal
CID 102251695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal?
The IUPAC name of (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal (CID 71534368) is (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal.
What is the SMILES notation for (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal?
The canonical SMILES for (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal is C=CC[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-prop-2-enyl-1,3-dioxan-4-yl]propanal?
The InChIKey is VNCYTSALCKDOOO-WYUUTHIRSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-7-11-10(3)12(9(2)8-14)16-13(4,5)15-11/h6,8-12H,1,7H2,2-5H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of (2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal?
(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal has a molecular weight of 226.32 g/mol, XLogP of 2.55, 4 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-prop-2-enyl-1,3-dioxan-4-yl]propanal is sourced from PubChem (CID 71534368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).