3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol

C26H36O4 — CID 19848829

IUPAC3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol
SMILESCC(CCCc1ccccc1)Oc1cc(O)c2c(c1)OC(C)(C)C(CCCCO)C2
InChIInChI=1S/C26H36O4/c1-19(10-9-13-20-11-5-4-6-12-20)29-22-17-24(28)23-16-21(14-7-8-15-27)26(2,3)30-25(23)18-22/h4-6,11-12,17-19,21,27-28H,7-10,13-16H2,1-3H3
InChIKeyVNMLJUWVNHGLQL-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.67
Rot. Bonds10

About 3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol

3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol (PubChem CID 19848829) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol
PubChem CID19848829
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol
SMILESCC(CCCc1ccccc1)Oc1cc(O)c2c(c1)OC(C)(C)C(CCCCO)C2
InChIInChI=1S/C26H36O4/c1-19(10-9-13-20-11-5-4-6-12-20)29-22-17-24(28)23-16-21(14-7-8-15-27)26(2,3)30-25(23)18-22/h4-6,11-12,17-19,21,27-28H,7-10,13-16H2,1-3H3
InChIKeyVNMLJUWVNHGLQL-UHFFFAOYSA-N
XLogP5.67
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol
CID 56629758
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
(3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol
CID 163030346
(6S,6aR)-1-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-6,6a,7,8-tetrahydro-5H-phenanthridin-9-one
CID 102204762
8-hydroxy-10-(3-oxobutyl)-6-(5-phenylpentan-2-yloxy)-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 13366691
2-(6-hydroxyhexan-2-yloxy)phenol
CID 175541429
8-phenyl-5-propan-2-yloxyoctan-1-ol
CID 11173113
(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one
CID 88616541
N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide
CID 22818806
[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
CID 22812608
(3R)-2,2-dimethyl-7-[(E)-2-phenylethenyl]-3,4-dihydrochromene-3,5-diol
CID 163193809

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol?
The IUPAC name of 3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol (CID 19848829) is 3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol.
What is the SMILES notation for 3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol?
The canonical SMILES for 3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol is CC(CCCc1ccccc1)Oc1cc(O)c2c(c1)OC(C)(C)C(CCCCO)C2.
What is the InChIKey of 3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol?
The InChIKey is VNMLJUWVNHGLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-19(10-9-13-20-11-5-4-6-12-20)29-22-17-24(28)23-16-21(14-7-8-15-27)26(2,3)30-25(23)18-22/h4-6,11-12,17-19,21,27-28H,7-10,13-16H2,1-3H3.
What are the key properties of 3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol?
3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol has a molecular weight of 412.57 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol is sourced from PubChem (CID 19848829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).