(Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid

C28H37NO9 — CID 118620187

IUPAC(Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESCC(C)(CCCCCCO[N+](=O)[O-])c1cc(OC(=O)/C=C\C(=O)O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C28H37NO9/c1-27(2,13-7-5-6-8-14-36-29(34)35)18-15-22(37-25(33)12-11-24(31)32)26-20-17-19(30)9-10-21(20)28(3,4)38-23(26)16-18/h11-12,15-16,20-21H,5-10,13-14,17H2,1-4H3,(H,31,32)/b12-11-/t20-,21-/m1/s1
InChIKeyDHTWGZRVLDNMIA-HTQPURHSSA-N
MW531.60 g/mol
LogP5.29
Rot. Bonds12

About (Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid

(Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 118620187) has the molecular formula C28H37NO9 and a molecular weight of 531.60 g/mol. Its IUPAC name is (Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID118620187
Molecular FormulaC28H37NO9
Molecular Weight531.60 g/mol
Exact Mass531.25
IUPAC Name(Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESCC(C)(CCCCCCO[N+](=O)[O-])c1cc(OC(=O)/C=C\C(=O)O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C28H37NO9/c1-27(2,13-7-5-6-8-14-36-29(34)35)18-15-22(37-25(33)12-11-24(31)32)26-20-17-19(30)9-10-21(20)28(3,4)38-23(26)16-18/h11-12,15-16,20-21H,5-10,13-14,17H2,1-4H3,(H,31,32)/b12-11-/t20-,21-/m1/s1
InChIKeyDHTWGZRVLDNMIA-HTQPURHSSA-N
XLogP5.29
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid (CID 118620187) is (Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid is CC(C)(CCCCCCO[N+](=O)[O-])c1cc(OC(=O)/C=C\C(=O)O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21.
What is the InChIKey of (Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is DHTWGZRVLDNMIA-HTQPURHSSA-N. The full InChI is InChI=1S/C28H37NO9/c1-27(2,13-7-5-6-8-14-36-29(34)35)18-15-22(37-25(33)12-11-24(31)32)26-20-17-19(30)9-10-21(20)28(3,4)38-23(26)16-18/h11-12,15-16,20-21H,5-10,13-14,17H2,1-4H3,(H,31,32)/b12-11-/t20-,21-/m1/s1.
What are the key properties of (Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid?
(Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 531.60 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 118620187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).