methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate

C23H31NO8 — CID 122400010

IUPACmethyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)CC[C@@H]1Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C23H31NO8/c1-23(2,3)32-22(28)24-18(21(27)30-5)12-14-6-9-16(10-7-14)31-19-11-8-15(25)13-17(19)20(26)29-4/h6-7,9-10,13,15,18-19,25H,8,11-12H2,1-5H3,(H,24,28)/t15-,18+,19+/m1/s1
InChIKeyKMMKRAGUOITFIF-MNEFBYGVSA-N
MW449.50 g/mol
LogP2.30
Rot. Bonds7

About methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate

methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate (PubChem CID 122400010) has the molecular formula C23H31NO8 and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate
PubChem CID122400010
Molecular FormulaC23H31NO8
Molecular Weight449.50 g/mol
Exact Mass449.20
IUPAC Namemethyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)CC[C@@H]1Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C23H31NO8/c1-23(2,3)32-22(28)24-18(21(27)30-5)12-14-6-9-16(10-7-14)31-19-11-8-15(25)13-17(19)20(26)29-4/h6-7,9-10,13,15,18-19,25H,8,11-12H2,1-5H3,(H,24,28)/t15-,18+,19+/m1/s1
InChIKeyKMMKRAGUOITFIF-MNEFBYGVSA-N
XLogP2.30
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate with MolForge

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Related Compounds

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methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
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methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate (CID 122400010) is methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate is COC(=O)C1=C[C@H](O)CC[C@@H]1Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1.
What is the InChIKey of methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate?
The InChIKey is KMMKRAGUOITFIF-MNEFBYGVSA-N. The full InChI is InChI=1S/C23H31NO8/c1-23(2,3)32-22(28)24-18(21(27)30-5)12-14-6-9-16(10-7-14)31-19-11-8-15(25)13-17(19)20(26)29-4/h6-7,9-10,13,15,18-19,25H,8,11-12H2,1-5H3,(H,24,28)/t15-,18+,19+/m1/s1.
What are the key properties of methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate?
methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S)-3-hydroxy-6-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]cyclohexene-1-carboxylate is sourced from PubChem (CID 122400010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).