(3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one

C19H24O2 — CID 10945999

IUPAC(3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
SMILESO=C1CCC[C@H]2CC[C@H](CCC(=O)c3ccccc3)[C@@H]2C1
InChIInChI=1S/C19H24O2/c20-17-8-4-7-14-9-10-15(18(14)13-17)11-12-19(21)16-5-2-1-3-6-16/h1-3,5-6,14-15,18H,4,7-13H2/t14-,15+,18+/m0/s1
InChIKeyHYMVAOHHCJIUKU-HDMKZQKVSA-N
MW284.40 g/mol
LogP4.43
Rot. Bonds4

About (3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one

(3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one (PubChem CID 10945999) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one.

Molecular Properties

Compound Name(3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
PubChem CID10945999
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
SMILESO=C1CCC[C@H]2CC[C@H](CCC(=O)c3ccccc3)[C@@H]2C1
InChIInChI=1S/C19H24O2/c20-17-8-4-7-14-9-10-15(18(14)13-17)11-12-19(21)16-5-2-1-3-6-16/h1-3,5-6,14-15,18H,4,7-13H2/t14-,15+,18+/m0/s1
InChIKeyHYMVAOHHCJIUKU-HDMKZQKVSA-N
XLogP4.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The IUPAC name of (3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one (CID 10945999) is (3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one.
What is the SMILES notation for (3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The canonical SMILES for (3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one is O=C1CCC[C@H]2CC[C@H](CCC(=O)c3ccccc3)[C@@H]2C1.
What is the InChIKey of (3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The InChIKey is HYMVAOHHCJIUKU-HDMKZQKVSA-N. The full InChI is InChI=1S/C19H24O2/c20-17-8-4-7-14-9-10-15(18(14)13-17)11-12-19(21)16-5-2-1-3-6-16/h1-3,5-6,14-15,18H,4,7-13H2/t14-,15+,18+/m0/s1.
What are the key properties of (3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
(3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one has a molecular weight of 284.40 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one is sourced from PubChem (CID 10945999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).