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

C16H30O4 — CID 58750428

IUPAC2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCOC(/C=C\[C@H](C)C(C)C)[C@H]1OC(C)(C)O[C@H]1CCO
InChIInChI=1S/C16H30O4/c1-11(2)12(3)7-8-13(18-6)15-14(9-10-17)19-16(4,5)20-15/h7-8,11-15,17H,9-10H2,1-6H3/b8-7-/t12-,13?,14-,15+/m0/s1
InChIKeyVFYUGNONMKVNAV-NHZYBPHHSA-N
MW286.41 g/mol
LogP2.75
Rot. Bonds7

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

2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 58750428) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID58750428
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCOC(/C=C\[C@H](C)C(C)C)[C@H]1OC(C)(C)O[C@H]1CCO
InChIInChI=1S/C16H30O4/c1-11(2)12(3)7-8-13(18-6)15-14(9-10-17)19-16(4,5)20-15/h7-8,11-15,17H,9-10H2,1-6H3/b8-7-/t12-,13?,14-,15+/m0/s1
InChIKeyVFYUGNONMKVNAV-NHZYBPHHSA-N
XLogP2.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
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 2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 58750428) is 2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is COC(/C=C\[C@H](C)C(C)C)[C@H]1OC(C)(C)O[C@H]1CCO.
What is the InChIKey of 2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is VFYUGNONMKVNAV-NHZYBPHHSA-N. The full InChI is InChI=1S/C16H30O4/c1-11(2)12(3)7-8-13(18-6)15-14(9-10-17)19-16(4,5)20-15/h7-8,11-15,17H,9-10H2,1-6H3/b8-7-/t12-,13?,14-,15+/m0/s1.
What are the key properties of 2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 286.41 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 58750428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).