2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde

C27H26O4 — CID 174764653

IUPAC2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
SMILESCc1cc2c(c(C)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC=O)c1)CCO2
InChIInChI=1S/C27H26O4/c1-17-12-25-23(9-11-29-25)18(2)27(17)20-5-3-4-19(13-20)15-30-22-6-7-24-21(8-10-28)16-31-26(24)14-22/h3-7,10,12-14,21H,8-9,11,15-16H2,1-2H3/t21-/m1/s1
InChIKeySFBRCZKHUQOPCQ-OAQYLSRUSA-N
MW414.50 g/mol
LogP5.55
Rot. Bonds6

About 2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde

2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde (PubChem CID 174764653) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
PubChem CID174764653
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
SMILESCc1cc2c(c(C)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC=O)c1)CCO2
InChIInChI=1S/C27H26O4/c1-17-12-25-23(9-11-29-25)18(2)27(17)20-5-3-4-19(13-20)15-30-22-6-7-24-21(8-10-28)16-31-26(24)14-22/h3-7,10,12-14,21H,8-9,11,15-16H2,1-2H3/t21-/m1/s1
InChIKeySFBRCZKHUQOPCQ-OAQYLSRUSA-N
XLogP5.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde (CID 174764653) is 2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde is Cc1cc2c(c(C)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC=O)c1)CCO2.
What is the InChIKey of 2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?
The InChIKey is SFBRCZKHUQOPCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26O4/c1-17-12-25-23(9-11-29-25)18(2)27(17)20-5-3-4-19(13-20)15-30-22-6-7-24-21(8-10-28)16-31-26(24)14-22/h3-7,10,12-14,21H,8-9,11,15-16H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde?
2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde has a molecular weight of 414.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-(4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde is sourced from PubChem (CID 174764653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).