Periplanone-B

C15H20O3 — CID 6435881

IUPAC(6E)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
SMILESCC(C)C\1CC(=O)C2(CO2)C3C(O3)CC(=C)/C=C1
InChIInChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3/b5-4+
InChIKeyKVFSFBCTIZBPRK-SNAWJCMRSA-N
MW248.32 g/mol
LogP1.90
Rot. Bonds1

About Periplanone-B

Periplanone-B (PubChem CID 6435881) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (6E)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one.

Molecular Properties

Compound NamePeriplanone-B
PubChem CID6435881
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(6E)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
SMILESCC(C)C\1CC(=O)C2(CO2)C3C(O3)CC(=C)/C=C1
InChIInChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3/b5-4+
InChIKeyKVFSFBCTIZBPRK-SNAWJCMRSA-N
XLogP1.90
TPSA42.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity423

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Periplanone-B?
The IUPAC name of Periplanone-B (CID 6435881) is (6E)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one.
What is the SMILES notation for Periplanone-B?
The canonical SMILES for Periplanone-B is CC(C)C\1CC(=O)C2(CO2)C3C(O3)CC(=C)/C=C1.
What is the InChIKey of Periplanone-B?
The InChIKey is KVFSFBCTIZBPRK-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)11-5-4-10(3)6-12-14(18-12)15(8-17-15)13(16)7-11/h4-5,9,11-12,14H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of Periplanone-B?
Periplanone-B has a molecular weight of 248.32 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Periplanone-B is sourced from PubChem (CID 6435881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).