(3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane

C12H22O2 — CID 10608031

IUPAC(3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane
SMILESCO[C@@H]1CCC[C@]12CC[C@@H](C)[C@@H]2OC
InChIInChI=1S/C12H22O2/c1-9-6-8-12(11(9)14-3)7-4-5-10(12)13-2/h9-11H,4-8H2,1-3H3/t9-,10-,11+,12+/m1/s1
InChIKeyVAXSOFBKAAKWEM-WYUUTHIRSA-N
MW198.31 g/mol
LogP2.62
Rot. Bonds2

About (3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane

(3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane (PubChem CID 10608031) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane.

Molecular Properties

Compound Name(3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane
PubChem CID10608031
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane
SMILESCO[C@@H]1CCC[C@]12CC[C@@H](C)[C@@H]2OC
InChIInChI=1S/C12H22O2/c1-9-6-8-12(11(9)14-3)7-4-5-10(12)13-2/h9-11H,4-8H2,1-3H3/t9-,10-,11+,12+/m1/s1
InChIKeyVAXSOFBKAAKWEM-WYUUTHIRSA-N
XLogP2.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane?
The IUPAC name of (3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane (CID 10608031) is (3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane.
What is the SMILES notation for (3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane?
The canonical SMILES for (3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane is CO[C@@H]1CCC[C@]12CC[C@@H](C)[C@@H]2OC.
What is the InChIKey of (3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane?
The InChIKey is VAXSOFBKAAKWEM-WYUUTHIRSA-N. The full InChI is InChI=1S/C12H22O2/c1-9-6-8-12(11(9)14-3)7-4-5-10(12)13-2/h9-11H,4-8H2,1-3H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of (3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane?
(3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane has a molecular weight of 198.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,9R)-4,9-dimethoxy-3-methylspiro[4.4]nonane is sourced from PubChem (CID 10608031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).