6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol

C30H34O4 — CID 122531327

IUPAC6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol
SMILESCCCc1ccc(C(CO)Cc2ccc3c(c2O)C=CC(C)(C)O3)c(OCc2ccccc2)c1
InChIInChI=1S/C30H34O4/c1-4-8-21-11-13-25(28(17-21)33-20-22-9-6-5-7-10-22)24(19-31)18-23-12-14-27-26(29(23)32)15-16-30(2,3)34-27/h5-7,9-17,24,31-32H,4,8,18-20H2,1-3H3
InChIKeyLRROABKXLUTLLO-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.43
Rot. Bonds9

About 6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol

6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol (PubChem CID 122531327) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol.

Molecular Properties

Compound Name6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol
PubChem CID122531327
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol
SMILESCCCc1ccc(C(CO)Cc2ccc3c(c2O)C=CC(C)(C)O3)c(OCc2ccccc2)c1
InChIInChI=1S/C30H34O4/c1-4-8-21-11-13-25(28(17-21)33-20-22-9-6-5-7-10-22)24(19-31)18-23-12-14-27-26(29(23)32)15-16-30(2,3)34-27/h5-7,9-17,24,31-32H,4,8,18-20H2,1-3H3
InChIKeyLRROABKXLUTLLO-UHFFFAOYSA-N
XLogP6.43
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propylphenyl)prop-2-enoic acid
CID 150377710
1-(4-ethyl-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-2,2-dimethylchromen-5-yl]oxyethanone
CID 165158217
8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene
CID 139397836
4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)-3-phenylmethoxyphenol
CID 134419112
methyl 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 122531286
3-(4-butoxy-2-phenylmethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromene
CID 137440399
1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone
CID 155595897
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 118199612
1-phenylmethoxy-3-propylbenzene
CID 58977798
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
2,2,8,8-tetramethylpyrano[3,2-g]chromen-5-ol
CID 86035847
7-methoxy-2,2-dimethyl-5-(2-phenylethyl)chromene
CID 14805899

Frequently Asked Questions

What is the IUPAC name of 6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol?
The IUPAC name of 6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol (CID 122531327) is 6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol.
What is the SMILES notation for 6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol?
The canonical SMILES for 6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol is CCCc1ccc(C(CO)Cc2ccc3c(c2O)C=CC(C)(C)O3)c(OCc2ccccc2)c1.
What is the InChIKey of 6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol?
The InChIKey is LRROABKXLUTLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-4-8-21-11-13-25(28(17-21)33-20-22-9-6-5-7-10-22)24(19-31)18-23-12-14-27-26(29(23)32)15-16-30(2,3)34-27/h5-7,9-17,24,31-32H,4,8,18-20H2,1-3H3.
What are the key properties of 6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol?
6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol has a molecular weight of 458.60 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-hydroxy-2-(2-phenylmethoxy-4-propylphenyl)propyl]-2,2-dimethylchromen-5-ol is sourced from PubChem (CID 122531327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).