(2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal

C20H30O4 — CID 59105894

IUPAC(2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC)O1)C[C@@H](C=O)OCOC
InChIInChI=1S/C20H30O4/c1-5-6-8-18-9-7-10-19(24-18)12-16(2)11-17(3)13-20(14-21)23-15-22-4/h7,9,14,16,18-20H,3,8,10-13,15H2,1-2,4H3/t16-,18+,19-,20-/m0/s1
InChIKeyWBEJKWYBCHHFLZ-RNQOJCNYSA-N
MW334.46 g/mol
LogP3.66
Rot. Bonds11

About (2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal

(2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal (PubChem CID 59105894) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal.

Molecular Properties

Compound Name(2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
PubChem CID59105894
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC)O1)C[C@@H](C=O)OCOC
InChIInChI=1S/C20H30O4/c1-5-6-8-18-9-7-10-19(24-18)12-16(2)11-17(3)13-20(14-21)23-15-22-4/h7,9,14,16,18-20H,3,8,10-13,15H2,1-2,4H3/t16-,18+,19-,20-/m0/s1
InChIKeyWBEJKWYBCHHFLZ-RNQOJCNYSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
The IUPAC name of (2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal (CID 59105894) is (2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal.
What is the SMILES notation for (2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
The canonical SMILES for (2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal is C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC)O1)C[C@@H](C=O)OCOC.
What is the InChIKey of (2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
The InChIKey is WBEJKWYBCHHFLZ-RNQOJCNYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-6-8-18-9-7-10-19(24-18)12-16(2)11-17(3)13-20(14-21)23-15-22-4/h7,9,14,16,18-20H,3,8,10-13,15H2,1-2,4H3/t16-,18+,19-,20-/m0/s1.
What are the key properties of (2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
(2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal has a molecular weight of 334.46 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal is sourced from PubChem (CID 59105894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).