(2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde

C16H24O4 — CID 11437451

IUPAC(2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde
SMILESC/C(=C\CC[C@]12CCC[C@H](CO1)O2)CC[C@@H]1O[C@H]1C=O
InChIInChI=1S/C16H24O4/c1-12(6-7-14-15(10-17)19-14)4-2-8-16-9-3-5-13(20-16)11-18-16/h4,10,13-15H,2-3,5-9,11H2,1H3/b12-4+/t13-,14+,15+,16+/m1/s1
InChIKeyBYECVCAFZOAZKX-HCVPMSHCSA-N
MW280.36 g/mol
LogP2.76
Rot. Bonds7

About (2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde

(2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde (PubChem CID 11437451) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde
PubChem CID11437451
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde
SMILESC/C(=C\CC[C@]12CCC[C@H](CO1)O2)CC[C@@H]1O[C@H]1C=O
InChIInChI=1S/C16H24O4/c1-12(6-7-14-15(10-17)19-14)4-2-8-16-9-3-5-13(20-16)11-18-16/h4,10,13-15H,2-3,5-9,11H2,1H3/b12-4+/t13-,14+,15+,16+/m1/s1
InChIKeyBYECVCAFZOAZKX-HCVPMSHCSA-N
XLogP2.76
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 11393106
2-[10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 72829604
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
5-methyl-6,8-dioxabicyclo[3.2.1]octane
CID 13296222
ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate
CID 14445035
(2R,3R)-3-propyloxirane-2-carbaldehyde
CID 101237657
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
(2S)-2-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,8-dimethyldeca-3,7-dienyl]-1,1-dimethyl-3-methylidenecyclohexane
CID 132559350
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
CID 173481188
(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15240825

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde?
The IUPAC name of (2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde (CID 11437451) is (2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde?
The canonical SMILES for (2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde is C/C(=C\CC[C@]12CCC[C@H](CO1)O2)CC[C@@H]1O[C@H]1C=O.
What is the InChIKey of (2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde?
The InChIKey is BYECVCAFZOAZKX-HCVPMSHCSA-N. The full InChI is InChI=1S/C16H24O4/c1-12(6-7-14-15(10-17)19-14)4-2-8-16-9-3-5-13(20-16)11-18-16/h4,10,13-15H,2-3,5-9,11H2,1H3/b12-4+/t13-,14+,15+,16+/m1/s1.
What are the key properties of (2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde?
(2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde has a molecular weight of 280.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(E)-6-[(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-3-methylhex-3-enyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 11437451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).