(2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde

C19H26O4 — CID 10313821

IUPAC(2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde
SMILESCC/C=C(\C)[C@]1(C)[C@@H](OC)O[C@H](C=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H26O4/c1-5-9-14(2)19(3)17(16(12-20)23-18(19)21-4)22-13-15-10-7-6-8-11-15/h6-12,16-18H,5,13H2,1-4H3/b14-9+/t16-,17+,18+,19+/m1/s1
InChIKeyWTVPLSJNPNRVBW-HLPQHZRXSA-N
MW318.41 g/mol
LogP3.50
Rot. Bonds7

About (2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde

(2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde (PubChem CID 10313821) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde
PubChem CID10313821
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde
SMILESCC/C=C(\C)[C@]1(C)[C@@H](OC)O[C@H](C=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H26O4/c1-5-9-14(2)19(3)17(16(12-20)23-18(19)21-4)22-13-15-10-7-6-8-11-15/h6-12,16-18H,5,13H2,1-4H3/b14-9+/t16-,17+,18+,19+/m1/s1
InChIKeyWTVPLSJNPNRVBW-HLPQHZRXSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-ethenyl-2-methoxy-3,3-dimethyl-4-phenylmethoxyoxolane
CID 102188861
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxane-2-carbaldehyde
CID 10849475
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide
CID 86711793
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(2S,4S)-5,5-bis(hydroxymethyl)-2-methoxy-3-methyl-4-phenylmethoxyoxolan-3-ol
CID 155013546
(2R,3R)-2-[(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-3-methyl-4-phenylmethoxyoxolan-3-yl]pentane-2,3-diol
CID 10316118
ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate
CID 23238749
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
benzyl [(2R,3S,5R)-5-methoxy-4,4-dimethyl-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl] carbonate
CID 170293619

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde?
The IUPAC name of (2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde (CID 10313821) is (2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde?
The canonical SMILES for (2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde is CC/C=C(\C)[C@]1(C)[C@@H](OC)O[C@H](C=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde?
The InChIKey is WTVPLSJNPNRVBW-HLPQHZRXSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-9-14(2)19(3)17(16(12-20)23-18(19)21-4)22-13-15-10-7-6-8-11-15/h6-12,16-18H,5,13H2,1-4H3/b14-9+/t16-,17+,18+,19+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde?
(2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde has a molecular weight of 318.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-5-methoxy-4-methyl-4-[(E)-pent-2-en-2-yl]-3-phenylmethoxyoxolane-2-carbaldehyde is sourced from PubChem (CID 10313821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).