(2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid

C24H28O5 — CID 90441578

IUPAC(2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid
SMILESCC[C@H]1O/C(=C/C(=O)O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C24H28O5/c1-3-20-17(2)23(27-15-18-10-6-4-7-11-18)24(21(29-20)14-22(25)26)28-16-19-12-8-5-9-13-19/h4-14,17,20,23-24H,3,15-16H2,1-2H3,(H,25,26)/b21-14+/t17?,20-,23+,24-/m1/s1
InChIKeyDDXMSLRLHJKXHX-LQCGXWGQSA-N
MW396.48 g/mol
LogP4.57
Rot. Bonds8

About (2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid

(2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid (PubChem CID 90441578) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is (2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid
PubChem CID90441578
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name(2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid
SMILESCC[C@H]1O/C(=C/C(=O)O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C24H28O5/c1-3-20-17(2)23(27-15-18-10-6-4-7-11-18)24(21(29-20)14-22(25)26)28-16-19-12-8-5-9-13-19/h4-14,17,20,23-24H,3,15-16H2,1-2H3,(H,25,26)/b21-14+/t17?,20-,23+,24-/m1/s1
InChIKeyDDXMSLRLHJKXHX-LQCGXWGQSA-N
XLogP4.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R,4S,5R,6R)-2-[bromo(fluoro)methylidene]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 70791266
(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
CID 123693532
(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
CID 174153806
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
CID 118175463
[(3R,4R,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]methanol
CID 174153826
(2R,3R,4S,5R)-2-ethyl-6-[fluoro-[2-(oxolan-2-yl)phenyl]methylidene]-3-methyl-4,5-bis(phenylmethoxy)oxane
CID 70791261
(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one
CID 90086841
(2R,3R,4S,5S,6R)-6-ethyl-3,5-dimethyl-2-phenyl-4-phenylmethoxy-1,2λ5-oxaphosphinane 2-oxide
CID 159484392

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid?
The IUPAC name of (2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid (CID 90441578) is (2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid is CC[C@H]1O/C(=C/C(=O)O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1C.
What is the InChIKey of (2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid?
The InChIKey is DDXMSLRLHJKXHX-LQCGXWGQSA-N. The full InChI is InChI=1S/C24H28O5/c1-3-20-17(2)23(27-15-18-10-6-4-7-11-18)24(21(29-20)14-22(25)26)28-16-19-12-8-5-9-13-19/h4-14,17,20,23-24H,3,15-16H2,1-2H3,(H,25,26)/b21-14+/t17?,20-,23+,24-/m1/s1.
What are the key properties of (2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid?
(2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid has a molecular weight of 396.48 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3S,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ylidene]acetic acid is sourced from PubChem (CID 90441578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).