[2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate

C23H33NO12 — CID 134876889

IUPAC[2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@H]1CC(C)=C(C)C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C23H33NO12/c1-11-8-18(19(24(30)31)9-12(11)2)21(34-15(5)27)23(36-17(7)29)22(35-16(6)28)20(33-14(4)26)10-32-13(3)25/h18-23H,8-10H2,1-7H3/t18-,19-,20?,21?,22?,23?/m0/s1
InChIKeyYGOGWWLWEGXNNP-UDZPBIDDSA-N
MW515.51 g/mol
LogP1.67
Rot. Bonds11

About [2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate

[2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate (PubChem CID 134876889) has the molecular formula C23H33NO12 and a molecular weight of 515.51 g/mol. Its IUPAC name is [2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate.

Molecular Properties

Compound Name[2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
PubChem CID134876889
Molecular FormulaC23H33NO12
Molecular Weight515.51 g/mol
Exact Mass515.20
IUPAC Name[2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@H]1CC(C)=C(C)C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C23H33NO12/c1-11-8-18(19(24(30)31)9-12(11)2)21(34-15(5)27)23(36-17(7)29)22(35-16(6)28)20(33-14(4)26)10-32-13(3)25/h18-23H,8-10H2,1-7H3/t18-,19-,20?,21?,22?,23?/m0/s1
InChIKeyYGOGWWLWEGXNNP-UDZPBIDDSA-N
XLogP1.67
TPSA174.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate?
The IUPAC name of [2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate (CID 134876889) is [2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate.
What is the SMILES notation for [2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate?
The canonical SMILES for [2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@H]1CC(C)=C(C)C[C@@H]1[N+](=O)[O-].
What is the InChIKey of [2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate?
The InChIKey is YGOGWWLWEGXNNP-UDZPBIDDSA-N. The full InChI is InChI=1S/C23H33NO12/c1-11-8-18(19(24(30)31)9-12(11)2)21(34-15(5)27)23(36-17(7)29)22(35-16(6)28)20(33-14(4)26)10-32-13(3)25/h18-23H,8-10H2,1-7H3/t18-,19-,20?,21?,22?,23?/m0/s1.
What are the key properties of [2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate?
[2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate has a molecular weight of 515.51 g/mol, XLogP of 1.67, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate is sourced from PubChem (CID 134876889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).