(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol

C21H32O5 — CID 11382948

IUPAC(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol
SMILESCOc1ccc(COC[C@@H](C)[C@H]2OC(C)(C)OC[C@@H]2/C=C(\C)CO)cc1
InChIInChI=1S/C21H32O5/c1-15(11-22)10-18-14-25-21(3,4)26-20(18)16(2)12-24-13-17-6-8-19(23-5)9-7-17/h6-10,16,18,20,22H,11-14H2,1-5H3/b15-10+/t16-,18+,20-/m1/s1
InChIKeyFSEHYTCYTPZCPO-KHPWISPXSA-N
MW364.48 g/mol
LogP3.55
Rot. Bonds8

About (E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol

(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol (PubChem CID 11382948) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol
PubChem CID11382948
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol
SMILESCOc1ccc(COC[C@@H](C)[C@H]2OC(C)(C)OC[C@@H]2/C=C(\C)CO)cc1
InChIInChI=1S/C21H32O5/c1-15(11-22)10-18-14-25-21(3,4)26-20(18)16(2)12-24-13-17-6-8-19(23-5)9-7-17/h6-10,16,18,20,22H,11-14H2,1-5H3/b15-10+/t16-,18+,20-/m1/s1
InChIKeyFSEHYTCYTPZCPO-KHPWISPXSA-N
XLogP3.55
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4-[(Z,2S,5S)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-3-en-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10874918
(2S)-2-[(4S,5S,6R)-6-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-ol
CID 11315402
(E,4R)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpent-2-en-1-ol
CID 11010385
ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate
CID 102350335
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11016031
(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 11185547
(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 11502718
(4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11080102
(2R,3S)-2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylbutan-1-ol
CID 10857567
(4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-4-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-6-[(2S,3S)-3-[(2S)-oxiran-2-yl]butan-2-yl]-1,3-dioxane
CID 10886064
(2R)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydropyran-6-one
CID 139249873

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol?
The IUPAC name of (E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol (CID 11382948) is (E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol?
The canonical SMILES for (E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol is COc1ccc(COC[C@@H](C)[C@H]2OC(C)(C)OC[C@@H]2/C=C(\C)CO)cc1.
What is the InChIKey of (E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol?
The InChIKey is FSEHYTCYTPZCPO-KHPWISPXSA-N. The full InChI is InChI=1S/C21H32O5/c1-15(11-22)10-18-14-25-21(3,4)26-20(18)16(2)12-24-13-17-6-8-19(23-5)9-7-17/h6-10,16,18,20,22H,11-14H2,1-5H3/b15-10+/t16-,18+,20-/m1/s1.
What are the key properties of (E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol?
(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol has a molecular weight of 364.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol is sourced from PubChem (CID 11382948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).