(1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one

C12H16O — CID 101047440

IUPAC(1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one
SMILESC/C=C1\C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C12H16O/c1-2-7-6-10-8-3-4-9(5-8)11(10)12(7)13/h2,8-11H,3-6H2,1H3/b7-2+/t8-,9+,10+,11-/m1/s1
InChIKeyOVGHUYNQTCBTGN-SJSXKJIASA-N
MW176.26 g/mol
LogP2.57
Rot. Bonds

About (1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one

(1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one (PubChem CID 101047440) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one
PubChem CID101047440
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one
SMILESC/C=C1\C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C12H16O/c1-2-7-6-10-8-3-4-9(5-8)11(10)12(7)13/h2,8-11H,3-6H2,1H3/b7-2+/t8-,9+,10+,11-/m1/s1
InChIKeyOVGHUYNQTCBTGN-SJSXKJIASA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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tricyclo[5.2.1.02,6]decan-4-one
CID 549023
(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]decan-4-one
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CID 98477807
(1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one
CID 130918583
6,8-diiodotetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7-trien-3-one
CID 172505255
(3E)-3-ethylidene-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 21058764
(8S,11R)-heptacyclo[16.2.2.18,11.02,17.04,15.06,13.07,12]tricosa-2(17),6(13)-diene-3,16-dione
CID 10759168
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 124787625
(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 11804959
(1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one
CID 11869761

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one (CID 101047440) is (1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one is C/C=C1\C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O.
What is the InChIKey of (1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is OVGHUYNQTCBTGN-SJSXKJIASA-N. The full InChI is InChI=1S/C12H16O/c1-2-7-6-10-8-3-4-9(5-8)11(10)12(7)13/h2,8-11H,3-6H2,1H3/b7-2+/t8-,9+,10+,11-/m1/s1.
What are the key properties of (1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one?
(1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 176.26 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4E,6S,7R)-4-ethylidenetricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 101047440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).