(Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol

C22H32O5 — CID 23624556

IUPAC(Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
SMILESC=CCC(OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@H]1/C=C\C[C@H](C)O
InChIInChI=1S/C22H32O5/c1-6-8-19(25-15-17-11-13-18(24-5)14-12-17)21-20(10-7-9-16(2)23)26-22(3,4)27-21/h6-7,10-14,16,19-21,23H,1,8-9,15H2,2-5H3/b10-7-/t16-,19?,20-,21-/m0/s1
InChIKeyUNDQXYPTBBESNP-ANAABZDZSA-N
MW376.49 g/mol
LogP4.00
Rot. Bonds10

About (Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol

(Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol (PubChem CID 23624556) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
PubChem CID23624556
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
SMILESC=CCC(OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@H]1/C=C\C[C@H](C)O
InChIInChI=1S/C22H32O5/c1-6-8-19(25-15-17-11-13-18(24-5)14-12-17)21-20(10-7-9-16(2)23)26-22(3,4)27-21/h6-7,10-14,16,19-21,23H,1,8-9,15H2,2-5H3/b10-7-/t16-,19?,20-,21-/m0/s1
InChIKeyUNDQXYPTBBESNP-ANAABZDZSA-N
XLogP4.00
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol with MolForge

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Related Compounds

(4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol
CID 102094772
(2R)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 10763403
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
(E,3S,4S)-6-[(4R,6R)-6-[[(4S,6S)-6-[(2R)-3-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-ol
CID 102512005
tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane
CID 88956909
(1S)-1-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-en-1-ol
CID 140533860
(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
CID 11003716
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid
CID 101179204
2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid
CID 11753078
2-[(2R)-2-[(5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethoxy]carbonylbenzoic acid
CID 58160464
(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 59482105

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The IUPAC name of (Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol (CID 23624556) is (Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol.
What is the SMILES notation for (Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The canonical SMILES for (Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol is C=CCC(OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@H]1/C=C\C[C@H](C)O.
What is the InChIKey of (Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
The InChIKey is UNDQXYPTBBESNP-ANAABZDZSA-N. The full InChI is InChI=1S/C22H32O5/c1-6-8-19(25-15-17-11-13-18(24-5)14-12-17)21-20(10-7-9-16(2)23)26-22(3,4)27-21/h6-7,10-14,16,19-21,23H,1,8-9,15H2,2-5H3/b10-7-/t16-,19?,20-,21-/m0/s1.
What are the key properties of (Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol?
(Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol has a molecular weight of 376.49 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol is sourced from PubChem (CID 23624556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).