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

C13H22O3 — CID 14511001

IUPAC(2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal
SMILESC=C(C)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C=O)[C@@H]1C
InChIInChI=1S/C13H22O3/c1-8(2)11-10(4)12(9(3)7-14)16-13(5,6)15-11/h7,9-12H,1H2,2-6H3/t9-,10-,11+,12+/m1/s1
InChIKeyCHVJEPHFWIQCHS-WYUUTHIRSA-N
MW226.32 g/mol
LogP2.55
Rot. Bonds3

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

(2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal (PubChem CID 14511001) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal
PubChem CID14511001
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal
SMILESC=C(C)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C=O)[C@@H]1C
InChIInChI=1S/C13H22O3/c1-8(2)11-10(4)12(9(3)7-14)16-13(5,6)15-11/h7,9-12H,1H2,2-6H3/t9-,10-,11+,12+/m1/s1
InChIKeyCHVJEPHFWIQCHS-WYUUTHIRSA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Related Compounds

(3R,4S,5R,6S)-4-methoxy-3,5-dimethyl-6-prop-1-en-2-yloxan-2-one
CID 60066560
(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
CID 11196452
(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
(2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal
CID 71514168
(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propanal
CID 71534368
(2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
CID 135591838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal?
The IUPAC name of (2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal (CID 14511001) is (2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal.
What is the SMILES notation for (2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal?
The canonical SMILES for (2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal is C=C(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,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal?
The InChIKey is CHVJEPHFWIQCHS-WYUUTHIRSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(2)11-10(4)12(9(3)7-14)16-13(5,6)15-11/h7,9-12H,1H2,2-6H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of (2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal?
(2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal has a molecular weight of 226.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal is sourced from PubChem (CID 14511001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).