(7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one

C31H26O6 — CID 10601266

IUPAC(7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one
SMILESO=c1oc2cccc3c2c2c(cccc12)O[C@H](COCc1ccccc1)[C@@H](COCc1ccccc1)O3
InChIInChI=1S/C31H26O6/c32-31-23-13-7-14-24-29(23)30-25(15-8-16-26(30)37-31)36-28(20-34-18-22-11-5-2-6-12-22)27(35-24)19-33-17-21-9-3-1-4-10-21/h1-16,27-28H,17-20H2/t27-,28-/m1/s1
InChIKeyXCPPWASEZPAXMU-VSGBNLITSA-N
MW494.54 g/mol
LogP5.89
Rot. Bonds8

About (7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one

(7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one (PubChem CID 10601266) has the molecular formula C31H26O6 and a molecular weight of 494.54 g/mol. Its IUPAC name is (7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one.

Molecular Properties

Compound Name(7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one
PubChem CID10601266
Molecular FormulaC31H26O6
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Name(7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one
SMILESO=c1oc2cccc3c2c2c(cccc12)O[C@H](COCc1ccccc1)[C@@H](COCc1ccccc1)O3
InChIInChI=1S/C31H26O6/c32-31-23-13-7-14-24-29(23)30-25(15-8-16-26(30)37-31)36-28(20-34-18-22-11-5-2-6-12-22)27(35-24)19-33-17-21-9-3-1-4-10-21/h1-16,27-28H,17-20H2/t27-,28-/m1/s1
InChIKeyXCPPWASEZPAXMU-VSGBNLITSA-N
XLogP5.89
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one?
The IUPAC name of (7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one (CID 10601266) is (7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one.
What is the SMILES notation for (7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one?
The canonical SMILES for (7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one is O=c1oc2cccc3c2c2c(cccc12)O[C@H](COCc1ccccc1)[C@@H](COCc1ccccc1)O3.
What is the InChIKey of (7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one?
The InChIKey is XCPPWASEZPAXMU-VSGBNLITSA-N. The full InChI is InChI=1S/C31H26O6/c32-31-23-13-7-14-24-29(23)30-25(15-8-16-26(30)37-31)36-28(20-34-18-22-11-5-2-6-12-22)27(35-24)19-33-17-21-9-3-1-4-10-21/h1-16,27-28H,17-20H2/t27-,28-/m1/s1.
What are the key properties of (7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one?
(7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one has a molecular weight of 494.54 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R)-7,8-bis(phenylmethoxymethyl)-6,9,15-trioxatetracyclo[8.6.2.05,17.014,18]octadeca-1(17),2,4,10,12,14(18)-hexaen-16-one is sourced from PubChem (CID 10601266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).