methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate

C23H30N2O7 — CID 54654941

IUPACmethyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1
InChIInChI=1S/C23H30N2O7/c1-25-18-5-4-16(12-21(26)29-2)32-20(18)13-31-19-6-3-15(11-17(19)23(25)28)24-22(27)14-7-9-30-10-8-14/h3,6,11,14,16,18,20H,4-5,7-10,12-13H2,1-2H3,(H,24,27)/t16-,18-,20+/m1/s1
InChIKeySHGSXOPALMRSQH-POAQFYNOSA-N
MW446.50 g/mol
LogP2.00
Rot. Bonds4

About methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate

methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (PubChem CID 54654941) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
PubChem CID54654941
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Namemethyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1
InChIInChI=1S/C23H30N2O7/c1-25-18-5-4-16(12-21(26)29-2)32-20(18)13-31-19-6-3-15(11-17(19)23(25)28)24-22(27)14-7-9-30-10-8-14/h3,6,11,14,16,18,20H,4-5,7-10,12-13H2,1-2H3,(H,24,27)/t16-,18-,20+/m1/s1
InChIKeySHGSXOPALMRSQH-POAQFYNOSA-N
XLogP2.00
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate with MolForge

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Related Compounds

2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656845
N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide
CID 54657029
methyl 2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54657172
methyl 2-[(2R,4aR,12aR)-5-methyl-8-[(4-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54657169
2-[(2S,4aS,12aR)-8-(cyclopentanecarbonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655018
N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide
CID 54654833
methyl 2-[(2S,4aR,12aR)-5-methyl-8-[(3-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656938
methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654654
methyl 2-[(2S,4aR,12aS)-8-[(3-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656683
methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54655363
N-[(2R,4aS,12aS)-2-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopentanecarboxamide
CID 54657315
methyl 2-[(2S,4aS,12aS)-8-[(3-fluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656795

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (CID 54654941) is methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1.
What is the InChIKey of methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
The InChIKey is SHGSXOPALMRSQH-POAQFYNOSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-25-18-5-4-16(12-21(26)29-2)32-20(18)13-31-19-6-3-15(11-17(19)23(25)28)24-22(27)14-7-9-30-10-8-14/h3,6,11,14,16,18,20H,4-5,7-10,12-13H2,1-2H3,(H,24,27)/t16-,18-,20+/m1/s1.
What are the key properties of methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?
methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate has a molecular weight of 446.50 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is sourced from PubChem (CID 54654941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).