(E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid

C25H31NO8 — CID 90375986

IUPAC(E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESCC1=C[C@H]2c3c(OC(=O)/C=C/C(=O)O)cc(CCCCCO[N+](=O)[O-])cc3OC(C)(C)[C@@H]2CC1
InChIInChI=1S/C25H31NO8/c1-16-8-9-19-18(13-16)24-20(33-23(29)11-10-22(27)28)14-17(15-21(24)34-25(19,2)3)7-5-4-6-12-32-26(30)31/h10-11,13-15,18-19H,4-9,12H2,1-3H3,(H,27,28)/b11-10+/t18-,19-/m1/s1
InChIKeyQGVDTULZQPUKKX-MMKWGKFASA-N
MW473.52 g/mol
LogP4.76
Rot. Bonds10

About (E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid

(E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 90375986) has the molecular formula C25H31NO8 and a molecular weight of 473.52 g/mol. Its IUPAC name is (E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID90375986
Molecular FormulaC25H31NO8
Molecular Weight473.52 g/mol
Exact Mass473.20
IUPAC Name(E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESCC1=C[C@H]2c3c(OC(=O)/C=C/C(=O)O)cc(CCCCCO[N+](=O)[O-])cc3OC(C)(C)[C@@H]2CC1
InChIInChI=1S/C25H31NO8/c1-16-8-9-19-18(13-16)24-20(33-23(29)11-10-22(27)28)14-17(15-21(24)34-25(19,2)3)7-5-4-6-12-32-26(30)31/h10-11,13-15,18-19H,4-9,12H2,1-3H3,(H,27,28)/b11-10+/t18-,19-/m1/s1
InChIKeyQGVDTULZQPUKKX-MMKWGKFASA-N
XLogP4.76
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid (CID 90375986) is (E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid is CC1=C[C@H]2c3c(OC(=O)/C=C/C(=O)O)cc(CCCCCO[N+](=O)[O-])cc3OC(C)(C)[C@@H]2CC1.
What is the InChIKey of (E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is QGVDTULZQPUKKX-MMKWGKFASA-N. The full InChI is InChI=1S/C25H31NO8/c1-16-8-9-19-18(13-16)24-20(33-23(29)11-10-22(27)28)14-17(15-21(24)34-25(19,2)3)7-5-4-6-12-32-26(30)31/h10-11,13-15,18-19H,4-9,12H2,1-3H3,(H,27,28)/b11-10+/t18-,19-/m1/s1.
What are the key properties of (E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid?
(E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 473.52 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 90375986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).