[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate

C17H26O4 — CID 162998932

IUPAC[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)CC[C@]2(O)[C@@H](C(C)C)CC(=O)[C@]12C
InChIInChI=1S/C17H26O4/c1-10(2)13-9-14(19)16(5)15(21-12(4)18)8-11(3)6-7-17(13,16)20/h8,10,13,15,20H,6-7,9H2,1-5H3/t13-,15-,16-,17+/m1/s1
InChIKeyNMFFRLYFDXSRFV-DZUCGIPZSA-N
MW294.39 g/mol
LogP2.64
Rot. Bonds2

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

[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate (PubChem CID 162998932) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate
PubChem CID162998932
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)CC[C@]2(O)[C@@H](C(C)C)CC(=O)[C@]12C
InChIInChI=1S/C17H26O4/c1-10(2)13-9-14(19)16(5)15(21-12(4)18)8-11(3)6-7-17(13,16)20/h8,10,13,15,20H,6-7,9H2,1-5H3/t13-,15-,16-,17+/m1/s1
InChIKeyNMFFRLYFDXSRFV-DZUCGIPZSA-N
XLogP2.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate?
The IUPAC name of [(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate (CID 162998932) is [(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate.
What is the SMILES notation for [(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate?
The canonical SMILES for [(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate is CC(=O)O[C@@H]1C=C(C)CC[C@]2(O)[C@@H](C(C)C)CC(=O)[C@]12C.
What is the InChIKey of [(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate?
The InChIKey is NMFFRLYFDXSRFV-DZUCGIPZSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)13-9-14(19)16(5)15(21-12(4)18)8-11(3)6-7-17(13,16)20/h8,10,13,15,20H,6-7,9H2,1-5H3/t13-,15-,16-,17+/m1/s1.
What are the key properties of [(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate?
[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate has a molecular weight of 294.39 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] acetate is sourced from PubChem (CID 162998932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).