(2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane

C22H32O4 — CID 10882921

IUPAC(2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane
SMILESC=CCC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H32O4/c1-5-6-12-19-18(23-15-17-10-8-7-9-11-17)13-14-22(4,25-19)20-16-24-21(2,3)26-20/h5,7-11,18-20H,1,6,12-16H2,2-4H3/t18-,19+,20+,22-/m0/s1
InChIKeyCWSNYYCPTSIEIU-HIUFNZKISA-N
MW360.49 g/mol
LogP4.63
Rot. Bonds7

About (2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane

(2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane (PubChem CID 10882921) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane.

Molecular Properties

Compound Name(2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane
PubChem CID10882921
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane
SMILESC=CCC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H32O4/c1-5-6-12-19-18(23-15-17-10-8-7-9-11-17)13-14-22(4,25-19)20-16-24-21(2,3)26-20/h5,7-11,18-20H,1,6,12-16H2,2-4H3/t18-,19+,20+,22-/m0/s1
InChIKeyCWSNYYCPTSIEIU-HIUFNZKISA-N
XLogP4.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane?
The IUPAC name of (2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane (CID 10882921) is (2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane.
What is the SMILES notation for (2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane?
The canonical SMILES for (2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane is C=CCC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane?
The InChIKey is CWSNYYCPTSIEIU-HIUFNZKISA-N. The full InChI is InChI=1S/C22H32O4/c1-5-6-12-19-18(23-15-17-10-8-7-9-11-17)13-14-22(4,25-19)20-16-24-21(2,3)26-20/h5,7-11,18-20H,1,6,12-16H2,2-4H3/t18-,19+,20+,22-/m0/s1.
What are the key properties of (2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane?
(2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane has a molecular weight of 360.49 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-6-but-3-enyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-5-phenylmethoxyoxane is sourced from PubChem (CID 10882921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).