2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one

C17H20O2 — CID 18723438

IUPAC2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one
SMILESCC1CC2CC3(CC(=O)c4ccccc4O3)CC2C1
InChIInChI=1S/C17H20O2/c1-11-6-12-8-17(9-13(12)7-11)10-15(18)14-4-2-3-5-16(14)19-17/h2-5,11-13H,6-10H2,1H3
InChIKeyKLVMKDIASKMJSP-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.85
Rot. Bonds

About 2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one

2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one (PubChem CID 18723438) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one.

Molecular Properties

Compound Name2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one
PubChem CID18723438
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one
SMILESCC1CC2CC3(CC(=O)c4ccccc4O3)CC2C1
InChIInChI=1S/C17H20O2/c1-11-6-12-8-17(9-13(12)7-11)10-15(18)14-4-2-3-5-16(14)19-17/h2-5,11-13H,6-10H2,1H3
InChIKeyKLVMKDIASKMJSP-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one?
The IUPAC name of 2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one (CID 18723438) is 2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one.
What is the SMILES notation for 2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one?
The canonical SMILES for 2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one is CC1CC2CC3(CC(=O)c4ccccc4O3)CC2C1.
What is the InChIKey of 2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one?
The InChIKey is KLVMKDIASKMJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-11-6-12-8-17(9-13(12)7-11)10-15(18)14-4-2-3-5-16(14)19-17/h2-5,11-13H,6-10H2,1H3.
What are the key properties of 2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one?
2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one has a molecular weight of 256.35 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,2'-3H-chromene]-4'-one is sourced from PubChem (CID 18723438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).