8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene

C32H34O3 — CID 139397836

IUPAC8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene
SMILESCCCCCc1ccc(C2=Cc3ccc4c(c3OC2)C=CC(C)(C)O4)c(OCc2ccccc2)c1
InChIInChI=1S/C32H34O3/c1-4-5-7-10-23-13-15-27(30(19-23)33-21-24-11-8-6-9-12-24)26-20-25-14-16-29-28(31(25)34-22-26)17-18-32(2,3)35-29/h6,8-9,11-20H,4-5,7,10,21-22H2,1-3H3
InChIKeyCWWLBLULCNTVMR-UHFFFAOYSA-N
MW466.62 g/mol
LogP8.12
Rot. Bonds8

About 8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene

8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene (PubChem CID 139397836) has the molecular formula C32H34O3 and a molecular weight of 466.62 g/mol. Its IUPAC name is 8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene.

Molecular Properties

Compound Name8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene
PubChem CID139397836
Molecular FormulaC32H34O3
Molecular Weight466.62 g/mol
Exact Mass466.25
IUPAC Name8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene
SMILESCCCCCc1ccc(C2=Cc3ccc4c(c3OC2)C=CC(C)(C)O4)c(OCc2ccccc2)c1
InChIInChI=1S/C32H34O3/c1-4-5-7-10-23-13-15-27(30(19-23)33-21-24-11-8-6-9-12-24)26-20-25-14-16-29-28(31(25)34-22-26)17-18-32(2,3)35-29/h6,8-9,11-20H,4-5,7,10,21-22H2,1-3H3
InChIKeyCWWLBLULCNTVMR-UHFFFAOYSA-N
XLogP8.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene?
The IUPAC name of 8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene (CID 139397836) is 8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene.
What is the SMILES notation for 8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene?
The canonical SMILES for 8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene is CCCCCc1ccc(C2=Cc3ccc4c(c3OC2)C=CC(C)(C)O4)c(OCc2ccccc2)c1.
What is the InChIKey of 8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene?
The InChIKey is CWWLBLULCNTVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O3/c1-4-5-7-10-23-13-15-27(30(19-23)33-21-24-11-8-6-9-12-24)26-20-25-14-16-29-28(31(25)34-22-26)17-18-32(2,3)35-29/h6,8-9,11-20H,4-5,7,10,21-22H2,1-3H3.
What are the key properties of 8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene?
8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene has a molecular weight of 466.62 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-3-(4-pentyl-2-phenylmethoxyphenyl)-2H-pyrano[2,3-f]chromene is sourced from PubChem (CID 139397836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).