(6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate

C23H31NO6 — CID 90376722

IUPAC(6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate
SMILESCCCc1cc(OC(=O)CCCO[N+](=O)[O-])c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIInChI=1S/C23H31NO6/c1-5-7-16-13-19(29-21(25)8-6-11-28-24(26)27)22-17-12-15(2)9-10-18(17)23(3,4)30-20(22)14-16/h9,13-14,17-18H,5-8,10-12H2,1-4H3
InChIKeyYRDUFDDRCVBPBW-UHFFFAOYSA-N
MW417.50 g/mol
LogP5.14
Rot. Bonds8

About (6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate

(6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate (PubChem CID 90376722) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is (6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate.

Molecular Properties

Compound Name(6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate
PubChem CID90376722
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name(6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate
SMILESCCCc1cc(OC(=O)CCCO[N+](=O)[O-])c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIInChI=1S/C23H31NO6/c1-5-7-16-13-19(29-21(25)8-6-11-28-24(26)27)22-17-12-15(2)9-10-18(17)23(3,4)30-20(22)14-16/h9,13-14,17-18H,5-8,10-12H2,1-4H3
InChIKeyYRDUFDDRCVBPBW-UHFFFAOYSA-N
XLogP5.14
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 55.14
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-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate?
The IUPAC name of (6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate (CID 90376722) is (6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate.
What is the SMILES notation for (6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate?
The canonical SMILES for (6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate is CCCc1cc(OC(=O)CCCO[N+](=O)[O-])c2c(c1)OC(C)(C)C1CC=C(C)CC21.
What is the InChIKey of (6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate?
The InChIKey is YRDUFDDRCVBPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-5-7-16-13-19(29-21(25)8-6-11-28-24(26)27)22-17-12-15(2)9-10-18(17)23(3,4)30-20(22)14-16/h9,13-14,17-18H,5-8,10-12H2,1-4H3.
What are the key properties of (6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate?
(6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate has a molecular weight of 417.50 g/mol, XLogP of 5.14, 8 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-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate is sourced from PubChem (CID 90376722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).