(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol

C23H36O5 — CID 11003716

IUPAC(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
SMILESCCCCC/C=C\C[C@H]1OC(C)(C)O[C@H]1[C@H](CO)OCc1ccc(OC)cc1
InChIInChI=1S/C23H36O5/c1-5-6-7-8-9-10-11-20-22(28-23(2,3)27-20)21(16-24)26-17-18-12-14-19(25-4)15-13-18/h9-10,12-15,20-22,24H,5-8,11,16-17H2,1-4H3/b10-9-/t20-,21+,22-/m1/s1
InChIKeySLEYJBBPNRKDLJ-BFYQBTLMSA-N
MW392.54 g/mol
LogP4.62
Rot. Bonds12

About (2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol

(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol (PubChem CID 11003716) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol.

Molecular Properties

Compound Name(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
PubChem CID11003716
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
SMILESCCCCC/C=C\C[C@H]1OC(C)(C)O[C@H]1[C@H](CO)OCc1ccc(OC)cc1
InChIInChI=1S/C23H36O5/c1-5-6-7-8-9-10-11-20-22(28-23(2,3)27-20)21(16-24)26-17-18-12-14-19(25-4)15-13-18/h9-10,12-15,20-22,24H,5-8,11,16-17H2,1-4H3/b10-9-/t20-,21+,22-/m1/s1
InChIKeySLEYJBBPNRKDLJ-BFYQBTLMSA-N
XLogP4.62
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
The IUPAC name of (2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol (CID 11003716) is (2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol.
What is the SMILES notation for (2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
The canonical SMILES for (2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol is CCCCC/C=C\C[C@H]1OC(C)(C)O[C@H]1[C@H](CO)OCc1ccc(OC)cc1.
What is the InChIKey of (2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
The InChIKey is SLEYJBBPNRKDLJ-BFYQBTLMSA-N. The full InChI is InChI=1S/C23H36O5/c1-5-6-7-8-9-10-11-20-22(28-23(2,3)27-20)21(16-24)26-17-18-12-14-19(25-4)15-13-18/h9-10,12-15,20-22,24H,5-8,11,16-17H2,1-4H3/b10-9-/t20-,21+,22-/m1/s1.
What are the key properties of (2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol?
(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol has a molecular weight of 392.54 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol is sourced from PubChem (CID 11003716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).