(2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal

C19H34O5 — CID 134887952

IUPAC(2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
SMILESCCOC(C)O[C@@H](CC[C@H](C)C1O[C@@H](OC)C=C[C@@H]1C)C(C)C=O
InChIInChI=1S/C19H34O5/c1-7-22-16(5)23-17(15(4)12-20)10-8-13(2)19-14(3)9-11-18(21-6)24-19/h9,11-19H,7-8,10H2,1-6H3/t13-,14-,15?,16?,17-,18+,19?/m0/s1
InChIKeyJOAJQWBTCKRPFM-XBDBWBMKSA-N
MW342.48 g/mol
LogP3.57
Rot. Bonds11

About (2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal

(2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal (PubChem CID 134887952) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal.

Molecular Properties

Compound Name(2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
PubChem CID134887952
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name(2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
SMILESCCOC(C)O[C@@H](CC[C@H](C)C1O[C@@H](OC)C=C[C@@H]1C)C(C)C=O
InChIInChI=1S/C19H34O5/c1-7-22-16(5)23-17(15(4)12-20)10-8-13(2)19-14(3)9-11-18(21-6)24-19/h9,11-19H,7-8,10H2,1-6H3/t13-,14-,15?,16?,17-,18+,19?/m0/s1
InChIKeyJOAJQWBTCKRPFM-XBDBWBMKSA-N
XLogP3.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid
CID 134887213
(2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
CID 134939966
2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid
CID 135047862
(8E,12E)-7-acetoxy-3,6-bis(1-ethoxyethoxy)-6,10,12-trimethyl-14-oxotetradeca-8,12-dien-11-olide
CID 22185919
2-Tert-butyl-3-(oxan-2-yloxy)icosa-11,14-dienal
CID 53908854
3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
CID 54060906
2-tert-butyl-3-[(2R)-oxan-2-yl]oxyicos-11-enal
CID 54417082
(3R,4R)-3-decyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
CID 54481336
methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate
CID 56609777
methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate
CID 70484188
3-Hexyl-4-[2-(oxan-2-yloxy)hex-1-enyl]oxetan-2-one
CID 76096879
3-Decyl-4-[2-(oxan-2-yloxy)hex-1-enyl]oxetan-2-one
CID 76141617

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal?
The IUPAC name of (2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal (CID 134887952) is (2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal.
What is the SMILES notation for (2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal?
The canonical SMILES for (2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal is CCOC(C)O[C@@H](CC[C@H](C)C1O[C@@H](OC)C=C[C@@H]1C)C(C)C=O.
What is the InChIKey of (2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal?
The InChIKey is JOAJQWBTCKRPFM-XBDBWBMKSA-N. The full InChI is InChI=1S/C19H34O5/c1-7-22-16(5)23-17(15(4)12-20)10-8-13(2)19-14(3)9-11-18(21-6)24-19/h9,11-19H,7-8,10H2,1-6H3/t13-,14-,15?,16?,17-,18+,19?/m0/s1.
What are the key properties of (2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal?
(2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal has a molecular weight of 342.48 g/mol, XLogP of 3.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal is sourced from PubChem (CID 134887952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).