(3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one

C11H18O2 — CID 15402403

IUPAC(3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one
SMILESCO[C@H]1[C@H](C)CC[C@]12CCCC2=O
InChIInChI=1S/C11H18O2/c1-8-5-7-11(10(8)13-2)6-3-4-9(11)12/h8,10H,3-7H2,1-2H3/t8-,10+,11+/m1/s1
InChIKeyVUNXZRUIGQEHJE-MIMYLULJSA-N
MW182.26 g/mol
LogP2.17
Rot. Bonds1

About (3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one

(3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one (PubChem CID 15402403) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one.

Molecular Properties

Compound Name(3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one
PubChem CID15402403
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one
SMILESCO[C@H]1[C@H](C)CC[C@]12CCCC2=O
InChIInChI=1S/C11H18O2/c1-8-5-7-11(10(8)13-2)6-3-4-9(11)12/h8,10H,3-7H2,1-2H3/t8-,10+,11+/m1/s1
InChIKeyVUNXZRUIGQEHJE-MIMYLULJSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one?
The IUPAC name of (3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one (CID 15402403) is (3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one.
What is the SMILES notation for (3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one?
The canonical SMILES for (3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one is CO[C@H]1[C@H](C)CC[C@]12CCCC2=O.
What is the InChIKey of (3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one?
The InChIKey is VUNXZRUIGQEHJE-MIMYLULJSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-5-7-11(10(8)13-2)6-3-4-9(11)12/h8,10H,3-7H2,1-2H3/t8-,10+,11+/m1/s1.
What are the key properties of (3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one?
(3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one has a molecular weight of 182.26 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4-methoxy-3-methylspiro[4.4]nonan-9-one is sourced from PubChem (CID 15402403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).