[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate

C25H30O6 — CID 162861781

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate
SMILESC/C(=C\CC[C@@]1(C)O[C@H]1C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C25H30O6/c1-15(9-8-12-25(5)16(2)31-25)23(29)30-14-24(3,4)13-19-20(26)17-10-6-7-11-18(17)21(27)22(19)28/h6-7,9-11,16,26H,8,12-14H2,1-5H3/b15-9+/t16-,25+/m0/s1
InChIKeySRFDLSOLKVVRSR-NHBAIXJCSA-N
MW426.51 g/mol
LogP4.58
Rot. Bonds8

About [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate (PubChem CID 162861781) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate
PubChem CID162861781
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate
SMILESC/C(=C\CC[C@@]1(C)O[C@H]1C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C25H30O6/c1-15(9-8-12-25(5)16(2)31-25)23(29)30-14-24(3,4)13-19-20(26)17-10-6-7-11-18(17)21(27)22(19)28/h6-7,9-11,16,26H,8,12-14H2,1-5H3/b15-9+/t16-,25+/m0/s1
InChIKeySRFDLSOLKVVRSR-NHBAIXJCSA-N
XLogP4.58
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate (CID 162861781) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate is C/C(=C\CC[C@@]1(C)O[C@H]1C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate?
The InChIKey is SRFDLSOLKVVRSR-NHBAIXJCSA-N. The full InChI is InChI=1S/C25H30O6/c1-15(9-8-12-25(5)16(2)31-25)23(29)30-14-24(3,4)13-19-20(26)17-10-6-7-11-18(17)21(27)22(19)28/h6-7,9-11,16,26H,8,12-14H2,1-5H3/b15-9+/t16-,25+/m0/s1.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate has a molecular weight of 426.51 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (E)-5-[(2R,3S)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate is sourced from PubChem (CID 162861781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).