7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde

C16H17NO7 — CID 10640515

IUPAC7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde
SMILESCOc1c(C=O)c(O)c([N+](=O)[O-])c2c1C(=O)CC1(CCCCC1)O2
InChIInChI=1S/C16H17NO7/c1-23-14-9(8-18)13(20)12(17(21)22)15-11(14)10(19)7-16(24-15)5-3-2-4-6-16/h8,20H,2-7H2,1H3
InChIKeyMQNYOTVRJKCZSD-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.79
Rot. Bonds3

About 7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde

7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde (PubChem CID 10640515) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is 7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde.

Molecular Properties

Compound Name7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde
PubChem CID10640515
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde
SMILESCOc1c(C=O)c(O)c([N+](=O)[O-])c2c1C(=O)CC1(CCCCC1)O2
InChIInChI=1S/C16H17NO7/c1-23-14-9(8-18)13(20)12(17(21)22)15-11(14)10(19)7-16(24-15)5-3-2-4-6-16/h8,20H,2-7H2,1H3
InChIKeyMQNYOTVRJKCZSD-UHFFFAOYSA-N
XLogP2.79
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde?
The IUPAC name of 7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde (CID 10640515) is 7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde.
What is the SMILES notation for 7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde?
The canonical SMILES for 7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde is COc1c(C=O)c(O)c([N+](=O)[O-])c2c1C(=O)CC1(CCCCC1)O2.
What is the InChIKey of 7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde?
The InChIKey is MQNYOTVRJKCZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7/c1-23-14-9(8-18)13(20)12(17(21)22)15-11(14)10(19)7-16(24-15)5-3-2-4-6-16/h8,20H,2-7H2,1H3.
What are the key properties of 7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde?
7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde has a molecular weight of 335.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-methoxy-8-nitro-4-oxospiro[3H-chromene-2,1'-cyclohexane]-6-carbaldehyde is sourced from PubChem (CID 10640515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).