ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate

C23H32O4 — CID 11451580

IUPACethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CCOCc2ccccc2)O1)C(=O)OCC
InChIInChI=1S/C23H32O4/c1-4-26-23(24)19(3)15-18(2)16-22-12-8-11-21(27-22)13-14-25-17-20-9-6-5-7-10-20/h5-11,18,21-22H,3-4,12-17H2,1-2H3/t18-,21-,22-/m0/s1
InChIKeyXEHPMLLRNZBEMH-NYVOZVTQSA-N
MW372.51 g/mol
LogP4.84
Rot. Bonds11

About ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate

ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate (PubChem CID 11451580) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate
PubChem CID11451580
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Nameethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CCOCc2ccccc2)O1)C(=O)OCC
InChIInChI=1S/C23H32O4/c1-4-26-23(24)19(3)15-18(2)16-22-12-8-11-21(27-22)13-14-25-17-20-9-6-5-7-10-20/h5-11,18,21-22H,3-4,12-17H2,1-2H3/t18-,21-,22-/m0/s1
InChIKeyXEHPMLLRNZBEMH-NYVOZVTQSA-N
XLogP4.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6R)-2-[(2R)-2-methyl-3-phenylmethoxypropyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 11335159
(2S,6S)-6-ethoxy-2-[(2R)-2-methyl-3-phenylmethoxypropyl]-3,6-dihydro-2H-pyran
CID 101171403
2-[(2R,6R)-2-(3-phenylmethoxypropyl)-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
CID 10588392
ethyl 6-phenylmethoxy-2-propan-2-ylhex-2-enoate
CID 90826355
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
CID 11003283
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
(2S,6R)-6-benzyl-2-ethyl-3,6-dihydro-2H-pyran
CID 56837491
(2S,3R)-3-[(E,2R,7S)-2,6,7-trimethyl-4-methylidene-9-phenylmethoxynon-5-enyl]oxirane-2-carbaldehyde
CID 10904399

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate?
The IUPAC name of ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate (CID 11451580) is ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate.
What is the SMILES notation for ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate?
The canonical SMILES for ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate is C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CCOCc2ccccc2)O1)C(=O)OCC.
What is the InChIKey of ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate?
The InChIKey is XEHPMLLRNZBEMH-NYVOZVTQSA-N. The full InChI is InChI=1S/C23H32O4/c1-4-26-23(24)19(3)15-18(2)16-22-12-8-11-21(27-22)13-14-25-17-20-9-6-5-7-10-20/h5-11,18,21-22H,3-4,12-17H2,1-2H3/t18-,21-,22-/m0/s1.
What are the key properties of ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate?
ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate has a molecular weight of 372.51 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-2-yl]pentanoate is sourced from PubChem (CID 11451580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).