[(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol

C18H32O4 — CID 42600159

IUPAC[(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol
SMILESC/C(=C\CC[C@]1(C)O[C@H]1CO)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C18H32O4/c1-13(8-7-11-18(6)15(12-19)21-18)9-10-14-16(2,3)22-17(4,5)20-14/h8,14-15,19H,7,9-12H2,1-6H3/b13-8+/t14-,15+,18+/m1/s1
InChIKeyVBQAIBWKPFDOJG-IJPAAPAMSA-N
MW312.45 g/mol
LogP3.57
Rot. Bonds7

About [(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol

[(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol (PubChem CID 42600159) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol
PubChem CID42600159
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name[(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol
SMILESC/C(=C\CC[C@]1(C)O[C@H]1CO)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C18H32O4/c1-13(8-7-11-18(6)15(12-19)21-18)9-10-14-16(2,3)22-17(4,5)20-14/h8,14-15,19H,7,9-12H2,1-6H3/b13-8+/t14-,15+,18+/m1/s1
InChIKeyVBQAIBWKPFDOJG-IJPAAPAMSA-N
XLogP3.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol (CID 42600159) is [(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol is C/C(=C\CC[C@]1(C)O[C@H]1CO)CC[C@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of [(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol?
The InChIKey is VBQAIBWKPFDOJG-IJPAAPAMSA-N. The full InChI is InChI=1S/C18H32O4/c1-13(8-7-11-18(6)15(12-19)21-18)9-10-14-16(2,3)22-17(4,5)20-14/h8,14-15,19H,7,9-12H2,1-6H3/b13-8+/t14-,15+,18+/m1/s1.
What are the key properties of [(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol?
[(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol has a molecular weight of 312.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-3-[(E)-4-methyl-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]hex-3-enyl]oxiran-2-yl]methanol is sourced from PubChem (CID 42600159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).