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

C19H34O5 — CID 134939966

IUPAC(2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
SMILESCCOCCO[C@@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)[C@@H](C)C=O
InChIInChI=1S/C19H34O5/c1-6-22-11-12-23-17(16(4)13-20)9-7-14(2)19-15(3)8-10-18(21-5)24-19/h8,10,13-19H,6-7,9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,19-/m0/s1
InChIKeyFFZOBYKFNJWCEZ-VIUKOLAESA-N
MW342.48 g/mol
LogP3.22
Rot. Bonds12

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

(2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal (PubChem CID 134939966) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal.

Molecular Properties

Compound Name(2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
PubChem CID134939966
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name(2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
SMILESCCOCCO[C@@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)[C@@H](C)C=O
InChIInChI=1S/C19H34O5/c1-6-22-11-12-23-17(16(4)13-20)9-7-14(2)19-15(3)8-10-18(21-5)24-19/h8,10,13-19H,6-7,9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,19-/m0/s1
InChIKeyFFZOBYKFNJWCEZ-VIUKOLAESA-N
XLogP3.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6S)-3-(1-ethoxyethoxy)-6-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal
CID 134887952
(8E,12E)-7-acetoxy-3,6-bis(1-ethoxyethoxy)-6,10,12-trimethyl-14-oxotetradeca-8,12-dien-11-olide
CID 22185919
[(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
CID 22185951
[(2S,3S,4E)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate
CID 58932812
[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate
CID 59566113
(8E,12E)-7-Acetoxy-3,6-bis(1-ethoxyethoxy)-6,10,12-trimethyltricosa-8,12,14-trien-11-olide
CID 86604548
[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbutyl)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate
CID 89568402
[7,10-Bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate
CID 91229692
[7,10-Bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate
CID 91428175
1-[(6R)-6-(methoxymethoxy)-4-(3-methoxypropyl)-2-(3-methylbutoxy)cyclohex-3-en-1-yl]ethanone
CID 117650637
[(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(E)-4-oxobut-2-en-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
CID 140502105
2-[(2R,6R)-2-[(E,2S)-10-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-4-methylidenedec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
CID 143024812

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal?
The IUPAC name of (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) is (2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,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-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal?
The canonical SMILES for (2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal is CCOCCO[C@@H](CC[C@H](C)[C@@H]1O[C@@H](OC)C=C[C@@H]1C)[C@@H](C)C=O.
What is the InChIKey of (2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal?
The InChIKey is FFZOBYKFNJWCEZ-VIUKOLAESA-N. The full InChI is InChI=1S/C19H34O5/c1-6-22-11-12-23-17(16(4)13-20)9-7-14(2)19-15(3)8-10-18(21-5)24-19/h8,10,13-19H,6-7,9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,19-/m0/s1.
What are the key properties of (2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal?
(2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,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 3.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3-(2-ethoxyethoxy)-6-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-2-methylheptanal is sourced from PubChem (CID 134939966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).