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

C22H28O5 — CID 102408127

IUPAC[(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate
SMILESCC1=C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)[C@@H](O)C1=O
InChIInChI=1S/C22H28O5/c1-13(2)22(26)11-10-21(4)18(22)16(12-14(3)17(23)19(21)24)27-20(25)15-8-6-5-7-9-15/h5-9,12-13,16,18-19,24,26H,10-11H2,1-4H3/t16-,18+,19-,21-,22+/m0/s1
InChIKeyZGTJRNKRQGVDST-CRDRRFEFSA-N
MW372.46 g/mol
LogP2.91
Rot. Bonds3

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

[(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate (PubChem CID 102408127) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate.

Molecular Properties

Compound Name[(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate
PubChem CID102408127
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate
SMILESCC1=C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)[C@@H](O)C1=O
InChIInChI=1S/C22H28O5/c1-13(2)22(26)11-10-21(4)18(22)16(12-14(3)17(23)19(21)24)27-20(25)15-8-6-5-7-9-15/h5-9,12-13,16,18-19,24,26H,10-11H2,1-4H3/t16-,18+,19-,21-,22+/m0/s1
InChIKeyZGTJRNKRQGVDST-CRDRRFEFSA-N
XLogP2.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate?
The IUPAC name of [(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate (CID 102408127) is [(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate.
What is the SMILES notation for [(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate?
The canonical SMILES for [(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate is CC1=C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)[C@@H](O)C1=O.
What is the InChIKey of [(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate?
The InChIKey is ZGTJRNKRQGVDST-CRDRRFEFSA-N. The full InChI is InChI=1S/C22H28O5/c1-13(2)22(26)11-10-21(4)18(22)16(12-14(3)17(23)19(21)24)27-20(25)15-8-6-5-7-9-15/h5-9,12-13,16,18-19,24,26H,10-11H2,1-4H3/t16-,18+,19-,21-,22+/m0/s1.
What are the key properties of [(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate?
[(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate has a molecular weight of 372.46 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate is sourced from PubChem (CID 102408127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).