(4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane

C13H21NO4 — CID 10901221

IUPAC(4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1=C(C)C[C@@H]([N+](=O)[O-])[C@H]([C@H]2COC(C)(C)O2)C1
InChIInChI=1S/C13H21NO4/c1-8-5-10(11(14(15)16)6-9(8)2)12-7-17-13(3,4)18-12/h10-12H,5-7H2,1-4H3/t10-,11-,12-/m1/s1
InChIKeyKZJHMYJBPUUOJQ-IJLUTSLNSA-N
MW255.31 g/mol
LogP2.53
Rot. Bonds2

About (4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10901221) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID10901221
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1=C(C)C[C@@H]([N+](=O)[O-])[C@H]([C@H]2COC(C)(C)O2)C1
InChIInChI=1S/C13H21NO4/c1-8-5-10(11(14(15)16)6-9(8)2)12-7-17-13(3,4)18-12/h10-12H,5-7H2,1-4H3/t10-,11-,12-/m1/s1
InChIKeyKZJHMYJBPUUOJQ-IJLUTSLNSA-N
XLogP2.53
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,2-dimethyl-4-[(1R,2R)-2-methyl-2-nitrocyclopropyl]-1,3-dioxolane
CID 10559989
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethylcyclopentyl]-2,2-dimethyl-1,3-dioxolane
CID 70943603
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
CID 55303426
[2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]methanol
CID 85125788
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline
CID 107389634
2,2-dimethyl-4-(2-nitroethyl)-1,3-dioxolane
CID 13425316
trans-tert-butyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate;trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 158452433
trans-(2S,3R)-3-butyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutan-1-one
CID 101061544
1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol
CID 73334090
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 118358907
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydro-1H-pyrrole
CID 102471705
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one
CID 11010076

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane (CID 10901221) is (4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane is CC1=C(C)C[C@@H]([N+](=O)[O-])[C@H]([C@H]2COC(C)(C)O2)C1.
What is the InChIKey of (4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is KZJHMYJBPUUOJQ-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-5-10(11(14(15)16)6-9(8)2)12-7-17-13(3,4)18-12/h10-12H,5-7H2,1-4H3/t10-,11-,12-/m1/s1.
What are the key properties of (4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 255.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R,6R)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10901221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).