[(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate

C30H36O9 — CID 23250012

IUPAC[(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)O[C@H]1CCCCC[C@H](C)OC(=O)C[C@H](OC(=O)[C@H](OC)c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C30H36O9/c1-20-13-7-4-12-18-23(38-29(33)27(35-2)21-14-8-5-9-15-21)26(32)24(19-25(31)37-20)39-30(34)28(36-3)22-16-10-6-11-17-22/h5-6,8-11,14-17,20,23-24,27-28H,4,7,12-13,18-19H2,1-3H3/t20-,23-,24-,27+,28+/m0/s1
InChIKeyIKNKSHBIEACZOC-QAVQDNNBSA-N
MW540.61 g/mol
LogP4.44
Rot. Bonds8

About [(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate

[(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate (PubChem CID 23250012) has the molecular formula C30H36O9 and a molecular weight of 540.61 g/mol. Its IUPAC name is [(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate
PubChem CID23250012
Molecular FormulaC30H36O9
Molecular Weight540.61 g/mol
Exact Mass540.24
IUPAC Name[(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate
SMILESCO[C@@H](C(=O)O[C@H]1CCCCC[C@H](C)OC(=O)C[C@H](OC(=O)[C@H](OC)c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C30H36O9/c1-20-13-7-4-12-18-23(38-29(33)27(35-2)21-14-8-5-9-15-21)26(32)24(19-25(31)37-20)39-30(34)28(36-3)22-16-10-6-11-17-22/h5-6,8-11,14-17,20,23-24,27-28H,4,7,12-13,18-19H2,1-3H3/t20-,23-,24-,27+,28+/m0/s1
InChIKeyIKNKSHBIEACZOC-QAVQDNNBSA-N
XLogP4.44
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate?
The IUPAC name of [(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate (CID 23250012) is [(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate is CO[C@@H](C(=O)O[C@H]1CCCCC[C@H](C)OC(=O)C[C@H](OC(=O)[C@H](OC)c2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of [(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate?
The InChIKey is IKNKSHBIEACZOC-QAVQDNNBSA-N. The full InChI is InChI=1S/C30H36O9/c1-20-13-7-4-12-18-23(38-29(33)27(35-2)21-14-8-5-9-15-21)26(32)24(19-25(31)37-20)39-30(34)28(36-3)22-16-10-6-11-17-22/h5-6,8-11,14-17,20,23-24,27-28H,4,7,12-13,18-19H2,1-3H3/t20-,23-,24-,27+,28+/m0/s1.
What are the key properties of [(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate?
[(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate has a molecular weight of 540.61 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,12S)-4-[(2R)-2-methoxy-2-phenylacetyl]oxy-12-methyl-2,5-dioxo-oxacyclododec-6-yl] (2R)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 23250012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).