methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate

C24H28N2O5 — CID 163019140

IUPACmethyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate
SMILESCCCCCC[C@H](O)[C@H](C(=O)OC)c1cccc2nc3c(C(=O)OC)cccc3nc12
InChIInChI=1S/C24H28N2O5/c1-4-5-6-7-14-19(27)20(24(29)31-3)15-10-8-12-17-21(15)25-18-13-9-11-16(22(18)26-17)23(28)30-2/h8-13,19-20,27H,4-7,14H2,1-3H3/t19-,20+/m0/s1
InChIKeySOKLNJHTUUKGKZ-VQTJNVASSA-N
MW424.50 g/mol
LogP4.16
Rot. Bonds9

About methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate

methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate (PubChem CID 163019140) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate
PubChem CID163019140
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namemethyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate
SMILESCCCCCC[C@H](O)[C@H](C(=O)OC)c1cccc2nc3c(C(=O)OC)cccc3nc12
InChIInChI=1S/C24H28N2O5/c1-4-5-6-7-14-19(27)20(24(29)31-3)15-10-8-12-17-21(15)25-18-13-9-11-16(22(18)26-17)23(28)30-2/h8-13,19-20,27H,4-7,14H2,1-3H3/t19-,20+/m0/s1
InChIKeySOKLNJHTUUKGKZ-VQTJNVASSA-N
XLogP4.16
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate?
The IUPAC name of methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate (CID 163019140) is methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate.
What is the SMILES notation for methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate?
The canonical SMILES for methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate is CCCCCC[C@H](O)[C@H](C(=O)OC)c1cccc2nc3c(C(=O)OC)cccc3nc12.
What is the InChIKey of methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate?
The InChIKey is SOKLNJHTUUKGKZ-VQTJNVASSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-4-5-6-7-14-19(27)20(24(29)31-3)15-10-8-12-17-21(15)25-18-13-9-11-16(22(18)26-17)23(28)30-2/h8-13,19-20,27H,4-7,14H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate?
methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R,3S)-3-hydroxy-1-methoxy-1-oxononan-2-yl]phenazine-1-carboxylate is sourced from PubChem (CID 163019140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).