methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C19H21NO5 — CID 142634069

IUPACmethyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCON=CC1=CC[C@@H]2C(C(=O)OC)=CO[C@@H](OCc3ccccc3)[C@H]12
InChIInChI=1S/C19H21NO5/c1-22-18(21)16-12-25-19(24-11-13-6-4-3-5-7-13)17-14(10-20-23-2)8-9-15(16)17/h3-8,10,12,15,17,19H,9,11H2,1-2H3/t15-,17-,19-/m1/s1
InChIKeyZTVRFLPOGSFISQ-SZVBFZGTSA-N
MW343.38 g/mol
LogP2.81
Rot. Bonds6

About methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 142634069) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID142634069
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCON=CC1=CC[C@@H]2C(C(=O)OC)=CO[C@@H](OCc3ccccc3)[C@H]12
InChIInChI=1S/C19H21NO5/c1-22-18(21)16-12-25-19(24-11-13-6-4-3-5-7-13)17-14(10-20-23-2)8-9-15(16)17/h3-8,10,12,15,17,19H,9,11H2,1-2H3/t15-,17-,19-/m1/s1
InChIKeyZTVRFLPOGSFISQ-SZVBFZGTSA-N
XLogP2.81
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 142634069) is methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CON=CC1=CC[C@@H]2C(C(=O)OC)=CO[C@@H](OCc3ccccc3)[C@H]12.
What is the InChIKey of methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is ZTVRFLPOGSFISQ-SZVBFZGTSA-N. The full InChI is InChI=1S/C19H21NO5/c1-22-18(21)16-12-25-19(24-11-13-6-4-3-5-7-13)17-14(10-20-23-2)8-9-15(16)17/h3-8,10,12,15,17,19H,9,11H2,1-2H3/t15-,17-,19-/m1/s1.
What are the key properties of methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 142634069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).