2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione

C19H22O2 — CID 159952596

IUPAC2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione
SMILESCC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22O2/c1-10(2)15-11-7-8-12(9-11)16(15)17-18(20)13-5-3-4-6-14(13)19(17)21/h3-6,10-12,15-17H,7-9H2,1-2H3/t11-,12+,15+,16+/m0/s1
InChIKeyOCHOBNCIWHRHSO-UAXWRAGISA-N
MW282.38 g/mol
LogP4.00
Rot. Bonds2

About 2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione

2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione (PubChem CID 159952596) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione
PubChem CID159952596
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione
SMILESCC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22O2/c1-10(2)15-11-7-8-12(9-11)16(15)17-18(20)13-5-3-4-6-14(13)19(17)21/h3-6,10-12,15-17H,7-9H2,1-2H3/t11-,12+,15+,16+/m0/s1
InChIKeyOCHOBNCIWHRHSO-UAXWRAGISA-N
XLogP4.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione?
The IUPAC name of 2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione (CID 159952596) is 2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione.
What is the SMILES notation for 2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione?
The canonical SMILES for 2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione is CC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione?
The InChIKey is OCHOBNCIWHRHSO-UAXWRAGISA-N. The full InChI is InChI=1S/C19H22O2/c1-10(2)15-11-7-8-12(9-11)16(15)17-18(20)13-5-3-4-6-14(13)19(17)21/h3-6,10-12,15-17H,7-9H2,1-2H3/t11-,12+,15+,16+/m0/s1.
What are the key properties of 2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione?
2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione has a molecular weight of 282.38 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]indene-1,3-dione is sourced from PubChem (CID 159952596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).