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

C20H32O7 — CID 52936863

IUPAC[(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate
SMILESCC1=C2C(=O)[C@H](C(C)C)C[C@H](OC(=O)C(C)(O)C(C)O)[C@@](C)(O)[C@]2(O)CC1
InChIInChI=1S/C20H32O7/c1-10(2)13-9-14(27-17(23)18(5,24)12(4)21)19(6,25)20(26)8-7-11(3)15(20)16(13)22/h10,12-14,21,24-26H,7-9H2,1-6H3/t12?,13-,14-,18?,19+,20-/m0/s1
InChIKeyDOZVKVJPJOEXOY-QSUDUBMPSA-N
MW384.47 g/mol
LogP0.87
Rot. Bonds4

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

[(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate (PubChem CID 52936863) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate
PubChem CID52936863
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Name[(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate
SMILESCC1=C2C(=O)[C@H](C(C)C)C[C@H](OC(=O)C(C)(O)C(C)O)[C@@](C)(O)[C@]2(O)CC1
InChIInChI=1S/C20H32O7/c1-10(2)13-9-14(27-17(23)18(5,24)12(4)21)19(6,25)20(26)8-7-11(3)15(20)16(13)22/h10,12-14,21,24-26H,7-9H2,1-6H3/t12?,13-,14-,18?,19+,20-/m0/s1
InChIKeyDOZVKVJPJOEXOY-QSUDUBMPSA-N
XLogP0.87
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate?
The IUPAC name of [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate (CID 52936863) is [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate.
What is the SMILES notation for [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate?
The canonical SMILES for [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate is CC1=C2C(=O)[C@H](C(C)C)C[C@H](OC(=O)C(C)(O)C(C)O)[C@@](C)(O)[C@]2(O)CC1.
What is the InChIKey of [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate?
The InChIKey is DOZVKVJPJOEXOY-QSUDUBMPSA-N. The full InChI is InChI=1S/C20H32O7/c1-10(2)13-9-14(27-17(23)18(5,24)12(4)21)19(6,25)20(26)8-7-11(3)15(20)16(13)22/h10,12-14,21,24-26H,7-9H2,1-6H3/t12?,13-,14-,18?,19+,20-/m0/s1.
What are the key properties of [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate?
[(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate has a molecular weight of 384.47 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] 2,3-dihydroxy-2-methylbutanoate is sourced from PubChem (CID 52936863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).