[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate

C44H40O16 — CID 139195325

IUPAC[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
SMILESCOC1[C@H]2OC3OC([C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O3.COC1[C@H]2OC3OC([C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O3
InChIInChI=1S/2C22H20O8/c2*1-25-14-15-17(26-20(23)12-8-4-2-5-9-12)19-18(16(14)29-22(28-15)30-19)27-21(24)13-10-6-3-7-11-13/h2*2-11,14-19,22H,1H3/t2*14?,15-,16+,17-,18-,19?,22?/m00/s1
InChIKeyHVPOKGOWWRDGHX-LCZKELEWSA-N
MW824.79 g/mol
LogP3.87
Rot. Bonds10

About [(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate

[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate (PubChem CID 139195325) has the molecular formula C44H40O16 and a molecular weight of 824.79 g/mol. Its IUPAC name is [(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
PubChem CID139195325
Molecular FormulaC44H40O16
Molecular Weight824.79 g/mol
Exact Mass824.23
IUPAC Name[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
SMILESCOC1[C@H]2OC3OC([C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O3.COC1[C@H]2OC3OC([C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O3
InChIInChI=1S/2C22H20O8/c2*1-25-14-15-17(26-20(23)12-8-4-2-5-9-12)19-18(16(14)29-22(28-15)30-19)27-21(24)13-10-6-3-7-11-13/h2*2-11,14-19,22H,1H3/t2*14?,15-,16+,17-,18-,19?,22?/m00/s1
InChIKeyHVPOKGOWWRDGHX-LCZKELEWSA-N
XLogP3.87
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The IUPAC name of [(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate (CID 139195325) is [(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate.
What is the SMILES notation for [(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The canonical SMILES for [(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate is COC1[C@H]2OC3OC([C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O3.COC1[C@H]2OC3OC([C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O3.
What is the InChIKey of [(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The InChIKey is HVPOKGOWWRDGHX-LCZKELEWSA-N. The full InChI is InChI=1S/2C22H20O8/c2*1-25-14-15-17(26-20(23)12-8-4-2-5-9-12)19-18(16(14)29-22(28-15)30-19)27-21(24)13-10-6-3-7-11-13/h2*2-11,14-19,22H,1H3/t2*14?,15-,16+,17-,18-,19?,22?/m00/s1.
What are the key properties of [(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate has a molecular weight of 824.79 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate is sourced from PubChem (CID 139195325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).