[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate

C21H26O9 — CID 58761038

IUPAC[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate
SMILESCC(C)=CC1=C(C)C(=O)C(OC(=O)C2OC[C@@H]([C@H]3OC(=O)C(O)=C3O)O2)CC1(C)C
InChIInChI=1S/C21H26O9/c1-9(2)6-11-10(3)14(22)12(7-21(11,4)5)28-19(26)20-27-8-13(29-20)17-15(23)16(24)18(25)30-17/h6,12-13,17,20,23-24H,7-8H2,1-5H3/t12?,13-,17+,20?/m0/s1
InChIKeyDGRXUNQQIYWEEI-JYSHPJHJSA-N
MW422.43 g/mol
LogP2.17
Rot. Bonds4

About [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate

[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate (PubChem CID 58761038) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Name[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate
PubChem CID58761038
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate
SMILESCC(C)=CC1=C(C)C(=O)C(OC(=O)C2OC[C@@H]([C@H]3OC(=O)C(O)=C3O)O2)CC1(C)C
InChIInChI=1S/C21H26O9/c1-9(2)6-11-10(3)14(22)12(7-21(11,4)5)28-19(26)20-27-8-13(29-20)17-15(23)16(24)18(25)30-17/h6,12-13,17,20,23-24H,7-8H2,1-5H3/t12?,13-,17+,20?/m0/s1
InChIKeyDGRXUNQQIYWEEI-JYSHPJHJSA-N
XLogP2.17
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate?
The IUPAC name of [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate (CID 58761038) is [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate?
The canonical SMILES for [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate is CC(C)=CC1=C(C)C(=O)C(OC(=O)C2OC[C@@H]([C@H]3OC(=O)C(O)=C3O)O2)CC1(C)C.
What is the InChIKey of [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate?
The InChIKey is DGRXUNQQIYWEEI-JYSHPJHJSA-N. The full InChI is InChI=1S/C21H26O9/c1-9(2)6-11-10(3)14(22)12(7-21(11,4)5)28-19(26)20-27-8-13(29-20)17-15(23)16(24)18(25)30-17/h6,12-13,17,20,23-24H,7-8H2,1-5H3/t12?,13-,17+,20?/m0/s1.
What are the key properties of [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate?
[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate has a molecular weight of 422.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 58761038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).