6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one

C32H26O5 — CID 10791232

IUPAC6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one
SMILESO=C1OCc2c1cc1ccc(OCc3cccc(C4(O)C[C@H]5C=C[C@@H](C4)O5)c3)cc1c2-c1ccccc1
InChIInChI=1S/C32H26O5/c33-31-28-14-22-9-10-24(15-27(22)30(29(28)19-36-31)21-6-2-1-3-7-21)35-18-20-5-4-8-23(13-20)32(34)16-25-11-12-26(17-32)37-25/h1-15,25-26,34H,16-19H2/t25-,26+,32?
InChIKeyUKTKSFWAVPKTMU-IMXNFQLBSA-N
MW490.56 g/mol
LogP6.06
Rot. Bonds5

About 6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one

6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one (PubChem CID 10791232) has the molecular formula C32H26O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one
PubChem CID10791232
Molecular FormulaC32H26O5
Molecular Weight490.56 g/mol
Exact Mass490.18
IUPAC Name6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one
SMILESO=C1OCc2c1cc1ccc(OCc3cccc(C4(O)C[C@H]5C=C[C@@H](C4)O5)c3)cc1c2-c1ccccc1
InChIInChI=1S/C32H26O5/c33-31-28-14-22-9-10-24(15-27(22)30(29(28)19-36-31)21-6-2-1-3-7-21)35-18-20-5-4-8-23(13-20)32(34)16-25-11-12-26(17-32)37-25/h1-15,25-26,34H,16-19H2/t25-,26+,32?
InChIKeyUKTKSFWAVPKTMU-IMXNFQLBSA-N
XLogP6.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one with MolForge

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Related Compounds

6-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]-4-(4-methoxyphenyl)-3H-benzo[f][2]benzofuran-1-one
CID 11799435
4-[3-[(6-ethyl-8-phenylnaphthalen-2-yl)oxymethyl]phenyl]oxan-4-ol
CID 10527001
4-[3-[[6-(1-methyltetrazol-5-yl)-8-phenylnaphthalen-2-yl]oxymethyl]phenyl]oxan-4-ol
CID 10672772
9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953338
4-hydroxy-5-methyl-6-phenylmethoxy-3H-2-benzofuran-1-one
CID 163961951
13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide
CID 15626895
2-[3-[(5-phenylnaphthalen-2-yl)oxymethyl]phenyl]oxan-4-ol
CID 19027138
(2R,4R)-2-ethyl-4-[3-(naphthalen-2-ylmethoxy)phenyl]oxan-4-ol
CID 67797905
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953339
8-[3-(naphthalen-2-ylmethoxy)phenyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 14985908
(1S,3S,5R)-3-methoxy-3-[3-(naphthalen-2-ylmethoxy)phenyl]-6,8-dioxabicyclo[3.2.1]octane
CID 154446949
6-[(3-methoxyphenyl)methoxy]-4-methyl-3-phenylchromen-2-one
CID 7198723

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of 6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one (CID 10791232) is 6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for 6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for 6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one is O=C1OCc2c1cc1ccc(OCc3cccc(C4(O)C[C@H]5C=C[C@@H](C4)O5)c3)cc1c2-c1ccccc1.
What is the InChIKey of 6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is UKTKSFWAVPKTMU-IMXNFQLBSA-N. The full InChI is InChI=1S/C32H26O5/c33-31-28-14-22-9-10-24(15-27(22)30(29(28)19-36-31)21-6-2-1-3-7-21)35-18-20-5-4-8-23(13-20)32(34)16-25-11-12-26(17-32)37-25/h1-15,25-26,34H,16-19H2/t25-,26+,32?.
What are the key properties of 6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one?
6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 490.56 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 10791232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).