[4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate

C26H34O4 — CID 19848760

IUPAC[4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate
SMILESCC(=O)Oc1cc(C(C)CCCc2ccccc2)cc2c1C(C(C)CO)CC(C)O2
InChIInChI=1S/C26H34O4/c1-17(9-8-12-21-10-6-5-7-11-21)22-14-24-26(25(15-22)30-20(4)28)23(18(2)16-27)13-19(3)29-24/h5-7,10-11,14-15,17-19,23,27H,8-9,12-13,16H2,1-4H3
InChIKeyKUVJANXTLWASLU-UHFFFAOYSA-N
MW410.55 g/mol
LogP5.62
Rot. Bonds8

About [4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate

[4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate (PubChem CID 19848760) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is [4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate.

Molecular Properties

Compound Name[4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate
PubChem CID19848760
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name[4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate
SMILESCC(=O)Oc1cc(C(C)CCCc2ccccc2)cc2c1C(C(C)CO)CC(C)O2
InChIInChI=1S/C26H34O4/c1-17(9-8-12-21-10-6-5-7-11-21)22-14-24-26(25(15-22)30-20(4)28)23(18(2)16-27)13-19(3)29-24/h5-7,10-11,14-15,17-19,23,27H,8-9,12-13,16H2,1-4H3
InChIKeyKUVJANXTLWASLU-UHFFFAOYSA-N
XLogP5.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate
CID 54551347
[(2R)-5-phenylpentan-2-yl]benzene
CID 143889057
[(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate
CID 70542685
[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate
CID 70532886
2-(6-phenylhexan-2-yl)oxirane-2-carboxylic acid
CID 88730678
[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
CID 22812608
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
[4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride
CID 21409756
3-methyl-6-phenylhexan-2-one
CID 59396975
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-phenylethanone
CID 3468963
6-phenylhexan-2-ylbenzene
CID 19704587
2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate?
The IUPAC name of [4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate (CID 19848760) is [4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate.
What is the SMILES notation for [4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate?
The canonical SMILES for [4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate is CC(=O)Oc1cc(C(C)CCCc2ccccc2)cc2c1C(C(C)CO)CC(C)O2.
What is the InChIKey of [4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate?
The InChIKey is KUVJANXTLWASLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-17(9-8-12-21-10-6-5-7-11-21)22-14-24-26(25(15-22)30-20(4)28)23(18(2)16-27)13-19(3)29-24/h5-7,10-11,14-15,17-19,23,27H,8-9,12-13,16H2,1-4H3.
What are the key properties of [4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate?
[4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate has a molecular weight of 410.55 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate is sourced from PubChem (CID 19848760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).