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

C16H28O3 — CID 135591838

IUPAC(2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
SMILESC=C[C@@H](C)CC[C@H]1OC(C)(C)O[C@H]([C@H](C)C=O)[C@H]1C
InChIInChI=1S/C16H28O3/c1-7-11(2)8-9-14-13(4)15(12(3)10-17)19-16(5,6)18-14/h7,10-15H,1,8-9H2,2-6H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyHXURTRXRGRTNFZ-UXXRCYHCSA-N
MW268.40 g/mol
LogP3.58
Rot. Bonds6

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

(2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal (PubChem CID 135591838) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
PubChem CID135591838
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
SMILESC=C[C@@H](C)CC[C@H]1OC(C)(C)O[C@H]([C@H](C)C=O)[C@H]1C
InChIInChI=1S/C16H28O3/c1-7-11(2)8-9-14-13(4)15(12(3)10-17)19-16(5,6)18-14/h7,10-15H,1,8-9H2,2-6H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyHXURTRXRGRTNFZ-UXXRCYHCSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.58
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

(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
1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
CID 101377745
1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone
CID 135067487
2-[(2S,4S,5S,6S)-4-(methoxymethoxy)-5-methyl-6-prop-2-enyloxan-2-yl]-1-[(1R,2R)-2-methylcyclopropyl]ethanone
CID 145945180
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyloct-7-en-3-one
CID 69990484
(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentanal
CID 10383263
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
methyl (2R)-2-[(2R)-oxan-2-yl]pent-4-enoate
CID 11063404
methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate
CID 11162332
(2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal
CID 11196452
[(E,3R,4R)-6-iodo-4-methylhex-5-en-3-yl] (2R)-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S,4R)-4-methyl-5-oxopentan-2-yl]-1,3-dioxan-4-yl]propanoate
CID 11591722
(2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal
CID 14511001

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal?
The IUPAC name of (2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal (CID 135591838) is (2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal.
What is the SMILES notation for (2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal?
The canonical SMILES for (2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal is C=C[C@@H](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-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal?
The InChIKey is HXURTRXRGRTNFZ-UXXRCYHCSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-11(2)8-9-14-13(4)15(12(3)10-17)19-16(5,6)18-14/h7,10-15H,1,8-9H2,2-6H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal?
(2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal has a molecular weight of 268.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanal is sourced from PubChem (CID 135591838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).