(1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one

C15H24O3 — CID 162786849

IUPAC(1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one
SMILESCC1(C)C(=O)[C@](C)(O)[C@@]23CCC[C@@]12CC[C@]3(C)O
InChIInChI=1S/C15H24O3/c1-11(2)10(16)13(4,18)15-7-5-6-14(11,15)9-8-12(15,3)17/h17-18H,5-9H2,1-4H3/t12-,13-,14+,15-/m0/s1
InChIKeyYMBQNIPNEQSRMW-XQLPTFJDSA-N
MW252.35 g/mol
LogP2.05
Rot. Bonds

About (1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one

(1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one (PubChem CID 162786849) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one.

Molecular Properties

Compound Name(1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one
PubChem CID162786849
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one
SMILESCC1(C)C(=O)[C@](C)(O)[C@@]23CCC[C@@]12CC[C@]3(C)O
InChIInChI=1S/C15H24O3/c1-11(2)10(16)13(4,18)15-7-5-6-14(11,15)9-8-12(15,3)17/h17-18H,5-9H2,1-4H3/t12-,13-,14+,15-/m0/s1
InChIKeyYMBQNIPNEQSRMW-XQLPTFJDSA-N
XLogP2.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one?
The IUPAC name of (1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one (CID 162786849) is (1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one.
What is the SMILES notation for (1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one?
The canonical SMILES for (1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one is CC1(C)C(=O)[C@](C)(O)[C@@]23CCC[C@@]12CC[C@]3(C)O.
What is the InChIKey of (1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one?
The InChIKey is YMBQNIPNEQSRMW-XQLPTFJDSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(2)10(16)13(4,18)15-7-5-6-14(11,15)9-8-12(15,3)17/h17-18H,5-9H2,1-4H3/t12-,13-,14+,15-/m0/s1.
What are the key properties of (1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one?
(1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one has a molecular weight of 252.35 g/mol, XLogP of 2.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S)-4,6-dihydroxy-2,2,4,6-tetramethyltricyclo[3.3.3.01,5]undecan-3-one is sourced from PubChem (CID 162786849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).