methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate

C22H30O5 — CID 46883378

IUPACmethyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate
SMILESCOC(=O)C[C@]1(O)OO[C@@](C)(C/C(C)=C/C=C/Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C22H30O5/c1-17(10-8-9-13-19-11-6-5-7-12-19)14-21(3)15-18(2)22(24,27-26-21)16-20(23)25-4/h5-12,18,24H,13-16H2,1-4H3/b9-8+,17-10+/t18-,21+,22+/m1/s1
InChIKeyPESDEPYQNDJMMX-LFQHVUPGSA-N
MW374.48 g/mol
LogP4.12
Rot. Bonds7

About methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate

methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate (PubChem CID 46883378) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate
PubChem CID46883378
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate
SMILESCOC(=O)C[C@]1(O)OO[C@@](C)(C/C(C)=C/C=C/Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C22H30O5/c1-17(10-8-9-13-19-11-6-5-7-12-19)14-21(3)15-18(2)22(24,27-26-21)16-20(23)25-4/h5-12,18,24H,13-16H2,1-4H3/b9-8+,17-10+/t18-,21+,22+/m1/s1
InChIKeyPESDEPYQNDJMMX-LFQHVUPGSA-N
XLogP4.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate with MolForge

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Related Compounds

CID 2449
CID 2449
CID 71170
CID 71170
CID 12031
CID 12031
CID 69090
CID 69090
CID 91332
CID 91332
CID 24371
CID 24371
CID 239086
CID 239086
CID 73346713
CID 73346713
CID 9969798
CID 9969798
CID 10342789
CID 10342789
CID 45482998
CID 45482998
CID 10410583
CID 10410583

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate (CID 46883378) is methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate is COC(=O)C[C@]1(O)OO[C@@](C)(C/C(C)=C/C=C/Cc2ccccc2)C[C@H]1C.
What is the InChIKey of methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate?
The InChIKey is PESDEPYQNDJMMX-LFQHVUPGSA-N. The full InChI is InChI=1S/C22H30O5/c1-17(10-8-9-13-19-11-6-5-7-12-19)14-21(3)15-18(2)22(24,27-26-21)16-20(23)25-4/h5-12,18,24H,13-16H2,1-4H3/b9-8+,17-10+/t18-,21+,22+/m1/s1.
What are the key properties of methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate?
methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate has a molecular weight of 374.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R,6R)-3-hydroxy-4,6-dimethyl-6-[(2E,4E)-2-methyl-6-phenylhexa-2,4-dienyl]dioxan-3-yl]acetate is sourced from PubChem (CID 46883378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).