2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde

C16H26O2 — CID 59026894

IUPAC2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
SMILESCC(C)=CCC[C@H](C)C[C@@H]1CC=C[C@@H](CC=O)O1
InChIInChI=1S/C16H26O2/c1-13(2)6-4-7-14(3)12-16-9-5-8-15(18-16)10-11-17/h5-6,8,11,14-16H,4,7,9-10,12H2,1-3H3/t14-,15-,16-/m0/s1
InChIKeyDBOJYPDPVDNIEE-JYJNAYRXSA-N
MW250.38 g/mol
LogP4.06
Rot. Bonds7

About 2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde

2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde (PubChem CID 59026894) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
PubChem CID59026894
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
SMILESCC(C)=CCC[C@H](C)C[C@@H]1CC=C[C@@H](CC=O)O1
InChIInChI=1S/C16H26O2/c1-13(2)6-4-7-14(3)12-16-9-5-8-15(18-16)10-11-17/h5-6,8,11,14-16H,4,7,9-10,12H2,1-3H3/t14-,15-,16-/m0/s1
InChIKeyDBOJYPDPVDNIEE-JYJNAYRXSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde?
The IUPAC name of 2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde (CID 59026894) is 2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde is CC(C)=CCC[C@H](C)C[C@@H]1CC=C[C@@H](CC=O)O1.
What is the InChIKey of 2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde?
The InChIKey is DBOJYPDPVDNIEE-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H26O2/c1-13(2)6-4-7-14(3)12-16-9-5-8-15(18-16)10-11-17/h5-6,8,11,14-16H,4,7,9-10,12H2,1-3H3/t14-,15-,16-/m0/s1.
What are the key properties of 2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde?
2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde has a molecular weight of 250.38 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde is sourced from PubChem (CID 59026894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).