[2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane

C24H32O6 — CID 91153281

IUPAC[2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane
SMILESCC.COC(C(=O)OC1CC(C)(C(OC)OC)Oc2ccccc21)c1ccccc1
InChIInChI=1S/C22H26O6.C2H6/c1-22(21(25-3)26-4)14-18(16-12-8-9-13-17(16)28-22)27-20(23)19(24-2)15-10-6-5-7-11-15;1-2/h5-13,18-19,21H,14H2,1-4H3;1-2H3
InChIKeyNEOKMXRSVKNAFZ-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.84
Rot. Bonds7

About [2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane

[2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane (PubChem CID 91153281) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane.

Molecular Properties

Compound Name[2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane
PubChem CID91153281
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane
SMILESCC.COC(C(=O)OC1CC(C)(C(OC)OC)Oc2ccccc21)c1ccccc1
InChIInChI=1S/C22H26O6.C2H6/c1-22(21(25-3)26-4)14-18(16-12-8-9-13-17(16)28-22)27-20(23)19(24-2)15-10-6-5-7-11-15;1-2/h5-13,18-19,21H,14H2,1-4H3;1-2H3
InChIKeyNEOKMXRSVKNAFZ-UHFFFAOYSA-N
XLogP4.84
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(dimethoxymethyl)-2-methyl-3H-chromen-4-one
CID 124578802
2-(1-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-amine
CID 114709383
2-(1-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 114714861
(4R)-2-(1-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 104950040
[(1aS,4S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] (2S)-2-methoxy-2-phenylacetate
CID 25179929
(4S)-2-ethyl-2-methyl-3,4-dihydrochromen-4-amine
CID 104945969
[(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate
CID 23250012
2-methoxy-2-phenylacetate
CID 4569340
CID 59883683
CID 59883683
(2S,4S)-2,4-dimethoxy-2-methyl-3,4-dihydrochromene
CID 101362429
(2R)-2-methoxy-2-phenylethanethioic S-acid
CID 10910184
N-(3-aminopropyl)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 62103976

Frequently Asked Questions

What is the IUPAC name of [2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane?
The IUPAC name of [2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane (CID 91153281) is [2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane.
What is the SMILES notation for [2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane?
The canonical SMILES for [2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane is CC.COC(C(=O)OC1CC(C)(C(OC)OC)Oc2ccccc21)c1ccccc1.
What is the InChIKey of [2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane?
The InChIKey is NEOKMXRSVKNAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6.C2H6/c1-22(21(25-3)26-4)14-18(16-12-8-9-13-17(16)28-22)27-20(23)19(24-2)15-10-6-5-7-11-15;1-2/h5-13,18-19,21H,14H2,1-4H3;1-2H3.
What are the key properties of [2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane?
[2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane has a molecular weight of 416.51 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-4-yl] 2-methoxy-2-phenylacetate;ethane is sourced from PubChem (CID 91153281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).