ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

C14H23NO7 — CID 11404324

IUPACethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO7/c1-5-21-12(19)7-6-8(16)10(17)11(18)9(7)15-13(20)22-14(2,3)4/h6,8-11,16-18H,5H2,1-4H3,(H,15,20)/t8-,9+,10-,11-/m1/s1
InChIKeyPKOXFRMSXQKGET-LMLFDSFASA-N
MW317.34 g/mol
LogP-0.53
Rot. Bonds3

About ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (PubChem CID 11404324) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
PubChem CID11404324
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Nameethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO7/c1-5-21-12(19)7-6-8(16)10(17)11(18)9(7)15-13(20)22-14(2,3)4/h6,8-11,16-18H,5H2,1-4H3,(H,15,20)/t8-,9+,10-,11-/m1/s1
InChIKeyPKOXFRMSXQKGET-LMLFDSFASA-N
XLogP-0.53
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (CID 11404324) is ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The InChIKey is PKOXFRMSXQKGET-LMLFDSFASA-N. The full InChI is InChI=1S/C14H23NO7/c1-5-21-12(19)7-6-8(16)10(17)11(18)9(7)15-13(20)22-14(2,3)4/h6,8-11,16-18H,5H2,1-4H3,(H,15,20)/t8-,9+,10-,11-/m1/s1.
What are the key properties of ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of -0.53, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is sourced from PubChem (CID 11404324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).