(1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one

C16H22O4 — CID 163113959

IUPAC(1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one
SMILESCO[C@]1(C)CC[C@H]2[C@H]1[C@@]1(C=C(C)C(=O)O1)C[C@H]1O[C@]12C
InChIInChI=1S/C16H22O4/c1-9-7-16(20-13(9)17)8-11-15(3,19-11)10-5-6-14(2,18-4)12(10)16/h7,10-12H,5-6,8H2,1-4H3/t10-,11+,12+,14+,15-,16+/m0/s1
InChIKeyUIUDDPLGRFHTPN-GNCRPPFTSA-N
MW278.35 g/mol
LogP2.22
Rot. Bonds1

About (1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one

(1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one (PubChem CID 163113959) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one.

Molecular Properties

Compound Name(1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one
PubChem CID163113959
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one
SMILESCO[C@]1(C)CC[C@H]2[C@H]1[C@@]1(C=C(C)C(=O)O1)C[C@H]1O[C@]12C
InChIInChI=1S/C16H22O4/c1-9-7-16(20-13(9)17)8-11-15(3,19-11)10-5-6-14(2,18-4)12(10)16/h7,10-12H,5-6,8H2,1-4H3/t10-,11+,12+,14+,15-,16+/m0/s1
InChIKeyUIUDDPLGRFHTPN-GNCRPPFTSA-N
XLogP2.22
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one?
The IUPAC name of (1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one (CID 163113959) is (1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one.
What is the SMILES notation for (1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one?
The canonical SMILES for (1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one is CO[C@]1(C)CC[C@H]2[C@H]1[C@@]1(C=C(C)C(=O)O1)C[C@H]1O[C@]12C.
What is the InChIKey of (1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one?
The InChIKey is UIUDDPLGRFHTPN-GNCRPPFTSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-7-16(20-13(9)17)8-11-15(3,19-11)10-5-6-14(2,18-4)12(10)16/h7,10-12H,5-6,8H2,1-4H3/t10-,11+,12+,14+,15-,16+/m0/s1.
What are the key properties of (1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one?
(1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one has a molecular weight of 278.35 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3S,3aR,4R,6aS,6bS)-4-methoxy-3',4,6b-trimethylspiro[1a,2,3a,5,6,6a-hexahydroindeno[4,5-b]oxirene-3,5'-furan]-2'-one is sourced from PubChem (CID 163113959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).