(1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde

C18H26O3 — CID 102066620

IUPAC(1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde
SMILESCCCCC(=O)[C@@H]1[C@H](C(=O)CCCC)[C@H]2C=C[C@@H]1C2C=O
InChIInChI=1S/C18H26O3/c1-3-5-7-15(20)17-12-9-10-13(14(12)11-19)18(17)16(21)8-6-4-2/h9-14,17-18H,3-8H2,1-2H3/t12-,13+,14?,17-,18+
InChIKeyGYROZPMIJIESEN-SLFYWEJWSA-N
MW290.40 g/mol
LogP3.37
Rot. Bonds9

About (1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde

(1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde (PubChem CID 102066620) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde.

Molecular Properties

Compound Name(1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde
PubChem CID102066620
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde
SMILESCCCCC(=O)[C@@H]1[C@H](C(=O)CCCC)[C@H]2C=C[C@@H]1C2C=O
InChIInChI=1S/C18H26O3/c1-3-5-7-15(20)17-12-9-10-13(14(12)11-19)18(17)16(21)8-6-4-2/h9-14,17-18H,3-8H2,1-2H3/t12-,13+,14?,17-,18+
InChIKeyGYROZPMIJIESEN-SLFYWEJWSA-N
XLogP3.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.37
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

S-methyl (1S,2R,3S,4R,7R)-7-formyl-3-pentanoylbicyclo[2.2.1]hept-5-ene-2-carbothioate
CID 102067476
(1S,2S,6R,7R,8R,9S)-9-pentanoyl-3,4,5-trioxatricyclo[5.2.1.02,6]decane-8-carbaldehyde
CID 10753421
1-[(1R,2S,3R,4S)-3-deuteriocarbonyl-2-bicyclo[2.2.1]hept-5-enyl]nonan-1-one
CID 10682994
1-[(1R,2R,3S,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]pentan-1-one
CID 10513132
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
CID 114966956
3-pentanoyloxirane-2-carboxylic acid
CID 158082933
1-(4,6-dimethylcyclohex-2-en-1-yl)pentan-1-one
CID 175237524
5-oxododec-3-enal
CID 175040606
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
4-hexyldec-3-enal
CID 122396286
1-cycloheptylpentan-1-one
CID 65399298
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde?
The IUPAC name of (1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde (CID 102066620) is (1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde.
What is the SMILES notation for (1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde?
The canonical SMILES for (1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde is CCCCC(=O)[C@@H]1[C@H](C(=O)CCCC)[C@H]2C=C[C@@H]1C2C=O.
What is the InChIKey of (1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde?
The InChIKey is GYROZPMIJIESEN-SLFYWEJWSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-5-7-15(20)17-12-9-10-13(14(12)11-19)18(17)16(21)8-6-4-2/h9-14,17-18H,3-8H2,1-2H3/t12-,13+,14?,17-,18+.
What are the key properties of (1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde?
(1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde has a molecular weight of 290.40 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6S)-5,6-di(pentanoyl)bicyclo[2.2.1]hept-2-ene-7-carbaldehyde is sourced from PubChem (CID 102066620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).