[4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol

C16H21N3O7 — CID 99780718

IUPAC[4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N[C@H]2CCO[C@@]3(CCOC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O7/c1-10-11(8-20)6-13(18(21)22)14(15(10)19(23)24)17-12-2-4-26-16(7-12)3-5-25-9-16/h6,12,17,20H,2-5,7-9H2,1H3/t12-,16-/m0/s1
InChIKeyYDZDWYXSWQBOEA-LRDDRELGSA-N
MW367.36 g/mol
LogP2.05
Rot. Bonds5

About [4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol

[4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol (PubChem CID 99780718) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is [4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol
PubChem CID99780718
Molecular FormulaC16H21N3O7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Name[4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N[C@H]2CCO[C@@]3(CCOC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O7/c1-10-11(8-20)6-13(18(21)22)14(15(10)19(23)24)17-12-2-4-26-16(7-12)3-5-25-9-16/h6,12,17,20H,2-5,7-9H2,1H3/t12-,16-/m0/s1
InChIKeyYDZDWYXSWQBOEA-LRDDRELGSA-N
XLogP2.05
TPSA137.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133386615
[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133308930
N-(2,4-dimethylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79897837
2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol
CID 133343989
N-(2-chloro-4-methylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79898115
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
N-(2,4-dimethylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898143
N-(2-chloro-6-methylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79904002
3-[[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]carbamoyl]-5-methylbenzoic acid
CID 129468061
N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79902165
3-N-(2,6-dioxaspiro[4.5]decan-9-yl)-5-methylbenzene-1,3-diamine
CID 138684089
N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898446

Frequently Asked Questions

What is the IUPAC name of [4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol?
The IUPAC name of [4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol (CID 99780718) is [4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol?
The canonical SMILES for [4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(N[C@H]2CCO[C@@]3(CCOC3)C2)c1[N+](=O)[O-].
What is the InChIKey of [4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol?
The InChIKey is YDZDWYXSWQBOEA-LRDDRELGSA-N. The full InChI is InChI=1S/C16H21N3O7/c1-10-11(8-20)6-13(18(21)22)14(15(10)19(23)24)17-12-2-4-26-16(7-12)3-5-25-9-16/h6,12,17,20H,2-5,7-9H2,1H3/t12-,16-/m0/s1.
What are the key properties of [4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol?
[4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol has a molecular weight of 367.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 99780718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).