(1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one

C15H26O2 — CID 11736563

IUPAC(1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one
SMILESC[C@@H]1CC(C)(C)C[C@@]2(C1)[C@@H](C)CC(=O)[C@]2(C)O
InChIInChI=1S/C15H26O2/c1-10-7-13(3,4)9-15(8-10)11(2)6-12(16)14(15,5)17/h10-11,17H,6-9H2,1-5H3/t10-,11+,14+,15+/m1/s1
InChIKeyQCLSGPJMSACEKN-PKIAMQTDSA-N
MW238.37 g/mol
LogP3.18
Rot. Bonds

About (1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one

(1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one (PubChem CID 11736563) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one
PubChem CID11736563
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one
SMILESC[C@@H]1CC(C)(C)C[C@@]2(C1)[C@@H](C)CC(=O)[C@]2(C)O
InChIInChI=1S/C15H26O2/c1-10-7-13(3,4)9-15(8-10)11(2)6-12(16)14(15,5)17/h10-11,17H,6-9H2,1-5H3/t10-,11+,14+,15+/m1/s1
InChIKeyQCLSGPJMSACEKN-PKIAMQTDSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one?
The IUPAC name of (1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one (CID 11736563) is (1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one.
What is the SMILES notation for (1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one?
The canonical SMILES for (1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one is C[C@@H]1CC(C)(C)C[C@@]2(C1)[C@@H](C)CC(=O)[C@]2(C)O.
What is the InChIKey of (1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one?
The InChIKey is QCLSGPJMSACEKN-PKIAMQTDSA-N. The full InChI is InChI=1S/C15H26O2/c1-10-7-13(3,4)9-15(8-10)11(2)6-12(16)14(15,5)17/h10-11,17H,6-9H2,1-5H3/t10-,11+,14+,15+/m1/s1.
What are the key properties of (1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one?
(1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one has a molecular weight of 238.37 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,7R)-4-hydroxy-1,4,7,9,9-pentamethylspiro[4.5]decan-3-one is sourced from PubChem (CID 11736563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).