[(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate

C33H34O8 — CID 57332898

IUPAC[(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate
SMILESCOc1cccc2c1O[C@]1(COC(=O)[C@H](OC)c3ccccc3)CC=CC[C@]21COC(=O)[C@H](OC)c1ccccc1
InChIInChI=1S/C33H34O8/c1-36-26-18-12-17-25-29(26)41-33(22-40-31(35)28(38-3)24-15-8-5-9-16-24)20-11-10-19-32(25,33)21-39-30(34)27(37-2)23-13-6-4-7-14-23/h4-18,27-28H,19-22H2,1-3H3/t27-,28-,32+,33+/m1/s1
InChIKeyRXYNXABXCQELOW-JMJJJEBOSA-N
MW558.63 g/mol
LogP5.28
Rot. Bonds11

About [(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate

[(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate (PubChem CID 57332898) has the molecular formula C33H34O8 and a molecular weight of 558.63 g/mol. Its IUPAC name is [(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate
PubChem CID57332898
Molecular FormulaC33H34O8
Molecular Weight558.63 g/mol
Exact Mass558.23
IUPAC Name[(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate
SMILESCOc1cccc2c1O[C@]1(COC(=O)[C@H](OC)c3ccccc3)CC=CC[C@]21COC(=O)[C@H](OC)c1ccccc1
InChIInChI=1S/C33H34O8/c1-36-26-18-12-17-25-29(26)41-33(22-40-31(35)28(38-3)24-15-8-5-9-16-24)20-11-10-19-32(25,33)21-39-30(34)27(37-2)23-13-6-4-7-14-23/h4-18,27-28H,19-22H2,1-3H3/t27-,28-,32+,33+/m1/s1
InChIKeyRXYNXABXCQELOW-JMJJJEBOSA-N
XLogP5.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate with MolForge

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Related Compounds

[(5aR,9aR)-5a-(hydroxymethyl)-4-methoxy-6,9-dihydrodibenzofuran-9a-yl]methanol
CID 57332897
1-(2-methoxyphenyl)cyclopent-3-ene-1-carboxylic acid
CID 65353394
2-methoxy-1-(4-methoxy-2,5-dimethylphenyl)-2-phenylethanone
CID 116751452
1-(2-methoxyphenyl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000873
anthracen-9-yl (2R)-2-methoxy-2-phenylacetate
CID 102424980
CID 59883683
CID 59883683
N-(1-aminobutan-2-yl)-2-methoxy-2-phenylacetamide
CID 63753357
1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
CID 58533113
1-(5-fluoro-2-methoxyphenyl)-2-methoxy-2-phenylethanone
CID 116751569
(2R)-2-methoxy-2-phenylethanethioic S-acid
CID 10910184
2-methoxy-2-phenylacetate
CID 4569340
1-methoxy-4-methyl-1-phenylpentan-2-one
CID 86204563

Frequently Asked Questions

What is the IUPAC name of [(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate?
The IUPAC name of [(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate (CID 57332898) is [(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate is COc1cccc2c1O[C@]1(COC(=O)[C@H](OC)c3ccccc3)CC=CC[C@]21COC(=O)[C@H](OC)c1ccccc1.
What is the InChIKey of [(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate?
The InChIKey is RXYNXABXCQELOW-JMJJJEBOSA-N. The full InChI is InChI=1S/C33H34O8/c1-36-26-18-12-17-25-29(26)41-33(22-40-31(35)28(38-3)24-15-8-5-9-16-24)20-11-10-19-32(25,33)21-39-30(34)27(37-2)23-13-6-4-7-14-23/h4-18,27-28H,19-22H2,1-3H3/t27-,28-,32+,33+/m1/s1.
What are the key properties of [(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate?
[(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate has a molecular weight of 558.63 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aR)-4-methoxy-5a-[[(2R)-2-methoxy-2-phenylacetyl]oxymethyl]-6,9-dihydrodibenzofuran-9a-yl]methyl (2R)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 57332898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).