(1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one

C12H16O2 — CID 10559654

IUPAC(1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one
SMILESC=C1[C@H]2CCC(=O)[C@]3(CC[C@H](O)[C@H]13)C2
InChIInChI=1S/C12H16O2/c1-7-8-2-3-10(14)12(6-8)5-4-9(13)11(7)12/h8-9,11,13H,1-6H2/t8-,9-,11-,12-/m0/s1
InChIKeyYTBGNJWGCOHDBL-QSFUFRPTSA-N
MW192.26 g/mol
LogP1.68
Rot. Bonds

About (1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one

(1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one (PubChem CID 10559654) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one
PubChem CID10559654
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one
SMILESC=C1[C@H]2CCC(=O)[C@]3(CC[C@H](O)[C@H]13)C2
InChIInChI=1S/C12H16O2/c1-7-8-2-3-10(14)12(6-8)5-4-9(13)11(7)12/h8-9,11,13H,1-6H2/t8-,9-,11-,12-/m0/s1
InChIKeyYTBGNJWGCOHDBL-QSFUFRPTSA-N
XLogP1.68
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 ≤ 51.68
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 (1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
The IUPAC name of (1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one (CID 10559654) is (1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one.
What is the SMILES notation for (1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
The canonical SMILES for (1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one is C=C1[C@H]2CCC(=O)[C@]3(CC[C@H](O)[C@H]13)C2.
What is the InChIKey of (1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
The InChIKey is YTBGNJWGCOHDBL-QSFUFRPTSA-N. The full InChI is InChI=1S/C12H16O2/c1-7-8-2-3-10(14)12(6-8)5-4-9(13)11(7)12/h8-9,11,13H,1-6H2/t8-,9-,11-,12-/m0/s1.
What are the key properties of (1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one?
(1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one has a molecular weight of 192.26 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7S)-4-hydroxy-6-methylidenetricyclo[5.3.1.01,5]undecan-10-one is sourced from PubChem (CID 10559654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).