methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate

C25H44O5 — CID 127032426

IUPACmethyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1CC[C@](C)(CC/C=C(\C)CCC2(O)C(C)CCCC2(C)C)OO1
InChIInChI=1S/C25H44O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,19-21,27H,8-9,11-17H2,1-7H3/b18-10+/t19?,20-,21+,24-,25?/m0/s1
InChIKeyLGYQILBHOGDNJU-MCLILLPFSA-N
MW424.62 g/mol
LogP5.75
Rot. Bonds8

About methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate

methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate (PubChem CID 127032426) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
PubChem CID127032426
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Namemethyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1CC[C@](C)(CC/C=C(\C)CCC2(O)C(C)CCCC2(C)C)OO1
InChIInChI=1S/C25H44O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,19-21,27H,8-9,11-17H2,1-7H3/b18-10+/t19?,20-,21+,24-,25?/m0/s1
InChIKeyLGYQILBHOGDNJU-MCLILLPFSA-N
XLogP5.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate (CID 127032426) is methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate is COC(=O)[C@@H](C)[C@H]1CC[C@](C)(CC/C=C(\C)CCC2(O)C(C)CCCC2(C)C)OO1.
What is the InChIKey of methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
The InChIKey is LGYQILBHOGDNJU-MCLILLPFSA-N. The full InChI is InChI=1S/C25H44O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,19-21,27H,8-9,11-17H2,1-7H3/b18-10+/t19?,20-,21+,24-,25?/m0/s1.
What are the key properties of methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate has a molecular weight of 424.62 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate is sourced from PubChem (CID 127032426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).