(3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one

C15H20O2 — CID 101145258

IUPAC(3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one
SMILESCOC1=CC=CC=C2[C@H](C(C)C)CC(=O)[C@@]12C
InChIInChI=1S/C15H20O2/c1-10(2)11-9-13(16)15(3)12(11)7-5-6-8-14(15)17-4/h5-8,10-11H,9H2,1-4H3/t11-,15-/m0/s1
InChIKeyMGQGUCPXMFFFFL-NHYWBVRUSA-N
MW232.32 g/mol
LogP3.26
Rot. Bonds2

About (3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one

(3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one (PubChem CID 101145258) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one.

Molecular Properties

Compound Name(3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one
PubChem CID101145258
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one
SMILESCOC1=CC=CC=C2[C@H](C(C)C)CC(=O)[C@@]12C
InChIInChI=1S/C15H20O2/c1-10(2)11-9-13(16)15(3)12(11)7-5-6-8-14(15)17-4/h5-8,10-11H,9H2,1-4H3/t11-,15-/m0/s1
InChIKeyMGQGUCPXMFFFFL-NHYWBVRUSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one?
The IUPAC name of (3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one (CID 101145258) is (3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one.
What is the SMILES notation for (3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one?
The canonical SMILES for (3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one is COC1=CC=CC=C2[C@H](C(C)C)CC(=O)[C@@]12C.
What is the InChIKey of (3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one?
The InChIKey is MGQGUCPXMFFFFL-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H20O2/c1-10(2)11-9-13(16)15(3)12(11)7-5-6-8-14(15)17-4/h5-8,10-11H,9H2,1-4H3/t11-,15-/m0/s1.
What are the key properties of (3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one?
(3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one has a molecular weight of 232.32 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-8-methoxy-8a-methyl-3-propan-2-yl-2,3-dihydroazulen-1-one is sourced from PubChem (CID 101145258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).