(3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one

C12H20O2 — CID 15190310

IUPAC(3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one
SMILESCC(C)[C@H]1C(=O)O[C@@]12CCCC[C@@H]2C
InChIInChI=1S/C12H20O2/c1-8(2)10-11(13)14-12(10)7-5-4-6-9(12)3/h8-10H,4-7H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyPZSWOTIZKYVKPY-JBLDHEPKSA-N
MW196.29 g/mol
LogP2.76
Rot. Bonds1

About (3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one

(3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one (PubChem CID 15190310) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one
PubChem CID15190310
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one
SMILESCC(C)[C@H]1C(=O)O[C@@]12CCCC[C@@H]2C
InChIInChI=1S/C12H20O2/c1-8(2)10-11(13)14-12(10)7-5-4-6-9(12)3/h8-10H,4-7H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyPZSWOTIZKYVKPY-JBLDHEPKSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one?
The IUPAC name of (3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one (CID 15190310) is (3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one.
What is the SMILES notation for (3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one?
The canonical SMILES for (3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one is CC(C)[C@H]1C(=O)O[C@@]12CCCC[C@@H]2C.
What is the InChIKey of (3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one?
The InChIKey is PZSWOTIZKYVKPY-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)10-11(13)14-12(10)7-5-4-6-9(12)3/h8-10H,4-7H2,1-3H3/t9-,10-,12+/m0/s1.
What are the key properties of (3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one?
(3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-methyl-3-propan-2-yl-1-oxaspiro[3.5]nonan-2-one is sourced from PubChem (CID 15190310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).