[6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate

C33H51NO6 — CID 118620621

IUPAC[6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)Oc1cc(C(C)(C)CCCCCCO[N+](=O)[O-])cc2c1C1C=C(C)CCC1C(C)(C)O2
InChIInChI=1S/C33H51NO6/c1-8-14-24(15-9-2)31(35)39-28-21-25(32(4,5)18-12-10-11-13-19-38-34(36)37)22-29-30(28)26-20-23(3)16-17-27(26)33(6,7)40-29/h20-22,24,26-27H,8-19H2,1-7H3
InChIKeyYOTFRRIPCNVJFB-UHFFFAOYSA-N
MW557.77 g/mol
LogP8.86
Rot. Bonds15

About [6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate

[6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate (PubChem CID 118620621) has the molecular formula C33H51NO6 and a molecular weight of 557.77 g/mol. Its IUPAC name is [6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate.

Molecular Properties

Compound Name[6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate
PubChem CID118620621
Molecular FormulaC33H51NO6
Molecular Weight557.77 g/mol
Exact Mass557.37
IUPAC Name[6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)Oc1cc(C(C)(C)CCCCCCO[N+](=O)[O-])cc2c1C1C=C(C)CCC1C(C)(C)O2
InChIInChI=1S/C33H51NO6/c1-8-14-24(15-9-2)31(35)39-28-21-25(32(4,5)18-12-10-11-13-19-38-34(36)37)22-29-30(28)26-20-23(3)16-17-27(26)33(6,7)40-29/h20-22,24,26-27H,8-19H2,1-7H3
InChIKeyYOTFRRIPCNVJFB-UHFFFAOYSA-N
XLogP8.86
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.77
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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Frequently Asked Questions

What is the IUPAC name of [6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate?
The IUPAC name of [6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate (CID 118620621) is [6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate.
What is the SMILES notation for [6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate?
The canonical SMILES for [6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate is CCCC(CCC)C(=O)Oc1cc(C(C)(C)CCCCCCO[N+](=O)[O-])cc2c1C1C=C(C)CCC1C(C)(C)O2.
What is the InChIKey of [6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate?
The InChIKey is YOTFRRIPCNVJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO6/c1-8-14-24(15-9-2)31(35)39-28-21-25(32(4,5)18-12-10-11-13-19-38-34(36)37)22-29-30(28)26-20-23(3)16-17-27(26)33(6,7)40-29/h20-22,24,26-27H,8-19H2,1-7H3.
What are the key properties of [6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate?
[6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate has a molecular weight of 557.77 g/mol, XLogP of 8.86, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate is sourced from PubChem (CID 118620621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).