[(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate

C20H26N2O8 — CID 91055393

IUPAC[(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]12OC[C@@H](COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)O2
InChIInChI=1S/C20H26N2O8/c1-12(2)18-5-4-13(3)9-20(18)29-11-17(30-20)10-28-19(23)14-6-15(21(24)25)8-16(7-14)22(26)27/h6-8,12-13,17-18H,4-5,9-11H2,1-3H3/t13-,17-,18+,20-/m1/s1
InChIKeyBNKOSNMKERUKRH-NJOALTMESA-N
MW422.43 g/mol
LogP3.86
Rot. Bonds6

About [(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate

[(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate (PubChem CID 91055393) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is [(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate
PubChem CID91055393
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name[(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]12OC[C@@H](COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)O2
InChIInChI=1S/C20H26N2O8/c1-12(2)18-5-4-13(3)9-20(18)29-11-17(30-20)10-28-19(23)14-6-15(21(24)25)8-16(7-14)22(26)27/h6-8,12-13,17-18H,4-5,9-11H2,1-3H3/t13-,17-,18+,20-/m1/s1
InChIKeyBNKOSNMKERUKRH-NJOALTMESA-N
XLogP3.86
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate?
The IUPAC name of [(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate (CID 91055393) is [(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate.
What is the SMILES notation for [(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate?
The canonical SMILES for [(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate is CC(C)[C@@H]1CC[C@@H](C)C[C@]12OC[C@@H](COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)O2.
What is the InChIKey of [(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate?
The InChIKey is BNKOSNMKERUKRH-NJOALTMESA-N. The full InChI is InChI=1S/C20H26N2O8/c1-12(2)18-5-4-13(3)9-20(18)29-11-17(30-20)10-28-19(23)14-6-15(21(24)25)8-16(7-14)22(26)27/h6-8,12-13,17-18H,4-5,9-11H2,1-3H3/t13-,17-,18+,20-/m1/s1.
What are the key properties of [(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate?
[(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate has a molecular weight of 422.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S,9R)-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 3,5-dinitrobenzoate is sourced from PubChem (CID 91055393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).