[(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate

C22H32O6 — CID 101244421

IUPAC[(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate
SMILESC/C=C\C(C)[C@]1(C)[C@@H](OC)O[C@H](COC(C)=O)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C22H32O6/c1-7-8-15(2)22(4)20(19(14-26-16(3)23)28-21(22)25-6)27-13-17-9-11-18(24-5)12-10-17/h7-12,15,19-21H,13-14H2,1-6H3/b8-7-/t15?,19-,20+,21+,22+/m1/s1
InChIKeyBDKBUEBUDLQUOO-SPDHVCLMSA-N
MW392.49 g/mol
LogP3.73
Rot. Bonds9

About [(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate (PubChem CID 101244421) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate
PubChem CID101244421
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate
SMILESC/C=C\C(C)[C@]1(C)[C@@H](OC)O[C@H](COC(C)=O)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C22H32O6/c1-7-8-15(2)22(4)20(19(14-26-16(3)23)28-21(22)25-6)27-13-17-9-11-18(24-5)12-10-17/h7-12,15,19-21H,13-14H2,1-6H3/b8-7-/t15?,19-,20+,21+,22+/m1/s1
InChIKeyBDKBUEBUDLQUOO-SPDHVCLMSA-N
XLogP3.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-3-hydroxy-4-[(4-methoxyphenyl)methoxy]-3-methyl-5-(trimethylsilyloxymethyl)oxolan-2-one
CID 169299268
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11317650
[(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 53343296
1-[[(E)-but-2-en-2-yl]oxymethyl]-4-methoxybenzene
CID 145479406
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[(4-methoxyphenyl)methoxy]-5-(pent-4-enoylamino)oxan-2-yl]methyl acetate
CID 10767912
benzyl [(2R,3S,5R)-5-methoxy-4,4-dimethyl-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl] carbonate
CID 170293619
(2S,4S,6S)-6-ethenyl-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3,3-dimethyloxane
CID 11974076
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102454378
(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506
1-methoxy-4-[[(2R)-2-methylpent-3-enoxy]methyl]benzene
CID 71377965
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91524165

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate (CID 101244421) is [(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate is C/C=C\C(C)[C@]1(C)[C@@H](OC)O[C@H](COC(C)=O)[C@@H]1OCc1ccc(OC)cc1.
What is the InChIKey of [(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate?
The InChIKey is BDKBUEBUDLQUOO-SPDHVCLMSA-N. The full InChI is InChI=1S/C22H32O6/c1-7-8-15(2)22(4)20(19(14-26-16(3)23)28-21(22)25-6)27-13-17-9-11-18(24-5)12-10-17/h7-12,15,19-21H,13-14H2,1-6H3/b8-7-/t15?,19-,20+,21+,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate has a molecular weight of 392.49 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-methyl-4-[(Z)-pent-3-en-2-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101244421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).