methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate

C21H25NO9 — CID 56925420

IUPACmethyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate
SMILESCOC(=O)/C(=C1\O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25NO9/c1-20(2)27-10-13-15(29-20)17-18(31-21(3,4)30-17)16(28-13)14(19(23)26-5)11-7-6-8-12(9-11)22(24)25/h6-9,13,15,17-18H,10H2,1-5H3/b16-14-/t13-,15-,17+,18-/m1/s1
InChIKeyDROLDPHZMSIDDZ-NRESZDDGSA-N
MW435.43 g/mol
LogP2.55
Rot. Bonds3

About methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate

methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate (PubChem CID 56925420) has the molecular formula C21H25NO9 and a molecular weight of 435.43 g/mol. Its IUPAC name is methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate
PubChem CID56925420
Molecular FormulaC21H25NO9
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Namemethyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate
SMILESCOC(=O)/C(=C1\O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25NO9/c1-20(2)27-10-13-15(29-20)17-18(31-21(3,4)30-17)16(28-13)14(19(23)26-5)11-7-6-8-12(9-11)22(24)25/h6-9,13,15,17-18H,10H2,1-5H3/b16-14-/t13-,15-,17+,18-/m1/s1
InChIKeyDROLDPHZMSIDDZ-NRESZDDGSA-N
XLogP2.55
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate with MolForge

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Related Compounds

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CID 102482726
N-[(4aR,6S,7S,8R,8aR)-8-hydroxy-2,2-dimethyl-6-(3-nitrophenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
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imino-[1-methoxy-3-(3-nitrophenyl)-1,3-dioxopropan-2-ylidene]azanium
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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate (CID 56925420) is methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate is COC(=O)/C(=C1\O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate?
The InChIKey is DROLDPHZMSIDDZ-NRESZDDGSA-N. The full InChI is InChI=1S/C21H25NO9/c1-20(2)27-10-13-15(29-20)17-18(31-21(3,4)30-17)16(28-13)14(19(23)26-5)11-7-6-8-12(9-11)22(24)25/h6-9,13,15,17-18H,10H2,1-5H3/b16-14-/t13-,15-,17+,18-/m1/s1.
What are the key properties of methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate?
methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate has a molecular weight of 435.43 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate is sourced from PubChem (CID 56925420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).