(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one

C14H24O2 — CID 45097863

IUPAC(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one
SMILESCC1C[C@@]2(C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C14H24O2/c1-9(2)12-6-5-10(3)7-14(12)8-11(4)13(15)16-14/h9-12H,5-8H2,1-4H3/t10-,11?,12+,14-/m1/s1
InChIKeyLFRCRBKBRIXTLE-VFJKSUPXSA-N
MW224.34 g/mol
LogP3.40
Rot. Bonds1

About (5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one

(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one (PubChem CID 45097863) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one
PubChem CID45097863
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one
SMILESCC1C[C@@]2(C[C@H](C)CC[C@H]2C(C)C)OC1=O
InChIInChI=1S/C14H24O2/c1-9(2)12-6-5-10(3)7-14(12)8-11(4)13(15)16-14/h9-12H,5-8H2,1-4H3/t10-,11?,12+,14-/m1/s1
InChIKeyLFRCRBKBRIXTLE-VFJKSUPXSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of (5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one (CID 45097863) is (5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one is CC1C[C@@]2(C[C@H](C)CC[C@H]2C(C)C)OC1=O.
What is the InChIKey of (5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one?
The InChIKey is LFRCRBKBRIXTLE-VFJKSUPXSA-N. The full InChI is InChI=1S/C14H24O2/c1-9(2)12-6-5-10(3)7-14(12)8-11(4)13(15)16-14/h9-12H,5-8H2,1-4H3/t10-,11?,12+,14-/m1/s1.
What are the key properties of (5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one?
(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one has a molecular weight of 224.34 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 45097863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).