(1S,8R)-bicyclo[6.1.0]nonane-4,5-dione

C9H12O2 — CID 14201809

IUPAC(1S,8R)-bicyclo[6.1.0]nonane-4,5-dione
SMILESO=C1CC[C@@H]2C[C@@H]2CCC1=O
InChIInChI=1S/C9H12O2/c10-8-3-1-6-5-7(6)2-4-9(8)11/h6-7H,1-5H2/t6-,7+
InChIKeyISLHCZZZIVYMJA-KNVOCYPGSA-N
MW152.19 g/mol
LogP1.33
Rot. Bonds

About (1S,8R)-bicyclo[6.1.0]nonane-4,5-dione

(1S,8R)-bicyclo[6.1.0]nonane-4,5-dione (PubChem CID 14201809) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,8R)-bicyclo[6.1.0]nonane-4,5-dione.

Molecular Properties

Compound Name(1S,8R)-bicyclo[6.1.0]nonane-4,5-dione
PubChem CID14201809
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,8R)-bicyclo[6.1.0]nonane-4,5-dione
SMILESO=C1CC[C@@H]2C[C@@H]2CCC1=O
InChIInChI=1S/C9H12O2/c10-8-3-1-6-5-7(6)2-4-9(8)11/h6-7H,1-5H2/t6-,7+
InChIKeyISLHCZZZIVYMJA-KNVOCYPGSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one
CID 58165389
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
1,12,12-trimethyltricyclo[8.2.0.04,6]dodecan-9-one
CID 140738374
tricyclo[6.2.1.02,7]undec-2(7)-ene-3,6-dione
CID 13070254
tricyclo[5.2.1.02,6]decan-4-one
CID 549023
(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]decan-4-one
CID 102175819
6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 67967191
3-oxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
CID 141086109
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
bicyclo[3.2.0]heptan-2-one
CID 543759

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-bicyclo[6.1.0]nonane-4,5-dione?
The IUPAC name of (1S,8R)-bicyclo[6.1.0]nonane-4,5-dione (CID 14201809) is (1S,8R)-bicyclo[6.1.0]nonane-4,5-dione.
What is the SMILES notation for (1S,8R)-bicyclo[6.1.0]nonane-4,5-dione?
The canonical SMILES for (1S,8R)-bicyclo[6.1.0]nonane-4,5-dione is O=C1CC[C@@H]2C[C@@H]2CCC1=O.
What is the InChIKey of (1S,8R)-bicyclo[6.1.0]nonane-4,5-dione?
The InChIKey is ISLHCZZZIVYMJA-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H12O2/c10-8-3-1-6-5-7(6)2-4-9(8)11/h6-7H,1-5H2/t6-,7+.
What are the key properties of (1S,8R)-bicyclo[6.1.0]nonane-4,5-dione?
(1S,8R)-bicyclo[6.1.0]nonane-4,5-dione has a molecular weight of 152.19 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-bicyclo[6.1.0]nonane-4,5-dione is sourced from PubChem (CID 14201809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).