(1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one

C12H16O2 — CID 90662211

IUPAC(1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one
SMILESC=C1C(=O)C[C@@]23CCC[C@@]12C[C@@H](O)C3
InChIInChI=1S/C12H16O2/c1-8-10(14)7-11-3-2-4-12(8,11)6-9(13)5-11/h9,13H,1-7H2/t9-,11-,12+/m0/s1
InChIKeyIZGISEADGNHGAL-ZMLRMANQSA-N
MW192.26 g/mol
LogP1.83
Rot. Bonds

About (1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one

(1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one (PubChem CID 90662211) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one
PubChem CID90662211
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one
SMILESC=C1C(=O)C[C@@]23CCC[C@@]12C[C@@H](O)C3
InChIInChI=1S/C12H16O2/c1-8-10(14)7-11-3-2-4-12(8,11)6-9(13)5-11/h9,13H,1-7H2/t9-,11-,12+/m0/s1
InChIKeyIZGISEADGNHGAL-ZMLRMANQSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one?
The IUPAC name of (1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one (CID 90662211) is (1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one.
What is the SMILES notation for (1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one?
The canonical SMILES for (1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one is C=C1C(=O)C[C@@]23CCC[C@@]12C[C@@H](O)C3.
What is the InChIKey of (1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one?
The InChIKey is IZGISEADGNHGAL-ZMLRMANQSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-10(14)7-11-3-2-4-12(8,11)6-9(13)5-11/h9,13H,1-7H2/t9-,11-,12+/m0/s1.
What are the key properties of (1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one?
(1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one has a molecular weight of 192.26 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-hydroxy-2-methylidenetricyclo[3.3.3.01,5]undecan-3-one is sourced from PubChem (CID 90662211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).