(1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one

C13H18O2 — CID 24776845

IUPAC(1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one
SMILESC=C1C[C@@]23CC[C@H](O)C[C@H]2C(=O)C[C@@H]1C3
InChIInChI=1S/C13H18O2/c1-8-6-13-3-2-10(14)5-11(13)12(15)4-9(8)7-13/h9-11,14H,1-7H2/t9-,10+,11+,13-/m1/s1
InChIKeyAAZLDTYDNKRFEP-MPPDQPJWSA-N
MW206.28 g/mol
LogP2.07
Rot. Bonds

About (1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one

(1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one (PubChem CID 24776845) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one.

Molecular Properties

Compound Name(1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one
PubChem CID24776845
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one
SMILESC=C1C[C@@]23CC[C@H](O)C[C@H]2C(=O)C[C@@H]1C3
InChIInChI=1S/C13H18O2/c1-8-6-13-3-2-10(14)5-11(13)12(15)4-9(8)7-13/h9-11,14H,1-7H2/t9-,10+,11+,13-/m1/s1
InChIKeyAAZLDTYDNKRFEP-MPPDQPJWSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one?
The IUPAC name of (1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one (CID 24776845) is (1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one.
What is the SMILES notation for (1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one?
The canonical SMILES for (1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one is C=C1C[C@@]23CC[C@H](O)C[C@H]2C(=O)C[C@@H]1C3.
What is the InChIKey of (1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one?
The InChIKey is AAZLDTYDNKRFEP-MPPDQPJWSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-6-13-3-2-10(14)5-11(13)12(15)4-9(8)7-13/h9-11,14H,1-7H2/t9-,10+,11+,13-/m1/s1.
What are the key properties of (1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one?
(1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one has a molecular weight of 206.28 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,9S)-4-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecan-7-one is sourced from PubChem (CID 24776845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).