[(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate

C20H30O6 — CID 52936972

IUPAC[(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESCC1=C2C(=O)[C@H](C(C)C)C[C@@H](OC(=O)C3(C)OC3C)[C@@](C)(O)[C@]2(O)CC1
InChIInChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12?,13-,14+,18?,19+,20-/m0/s1
InChIKeyIKMKRVIHSCZYGK-UGUMGBLESA-N
MW366.45 g/mol
LogP1.91
Rot. Bonds3

About [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate

[(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate (PubChem CID 52936972) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate
PubChem CID52936972
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate
SMILESCC1=C2C(=O)[C@H](C(C)C)C[C@@H](OC(=O)C3(C)OC3C)[C@@](C)(O)[C@]2(O)CC1
InChIInChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12?,13-,14+,18?,19+,20-/m0/s1
InChIKeyIKMKRVIHSCZYGK-UGUMGBLESA-N
XLogP1.91
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate (CID 52936972) is [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate is CC1=C2C(=O)[C@H](C(C)C)C[C@@H](OC(=O)C3(C)OC3C)[C@@](C)(O)[C@]2(O)CC1.
What is the InChIKey of [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate?
The InChIKey is IKMKRVIHSCZYGK-UGUMGBLESA-N. The full InChI is InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12?,13-,14+,18?,19+,20-/m0/s1.
What are the key properties of [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate?
[(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate has a molecular weight of 366.45 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5R,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 52936972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).