(3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione

C30H25NO4 — CID 73354876

IUPAC(3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)C4(CC(c5c6ccccc6cc6ccccc56)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C30H25NO4/c1-17-24(32)12-14-29(2)13-11-22-27(26(17)29)34-28(33)30(22)16-23(31-35-30)25-20-9-5-3-7-18(20)15-19-8-4-6-10-21(19)25/h3-10,12,14-15,22,27H,11,13,16H2,1-2H3/t22-,27+,29+,30?/m1/s1
InChIKeyKMXLDTJBZQRQKK-DNEIWOHTSA-N
MW463.53 g/mol
LogP5.65
Rot. Bonds1

About (3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione

(3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (PubChem CID 73354876) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is (3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione.

Molecular Properties

Compound Name(3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
PubChem CID73354876
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Name(3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)C4(CC(c5c6ccccc6cc6ccccc56)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C30H25NO4/c1-17-24(32)12-14-29(2)13-11-22-27(26(17)29)34-28(33)30(22)16-23(31-35-30)25-20-9-5-3-7-18(20)15-19-8-4-6-10-21(19)25/h3-10,12,14-15,22,27H,11,13,16H2,1-2H3/t22-,27+,29+,30?/m1/s1
InChIKeyKMXLDTJBZQRQKK-DNEIWOHTSA-N
XLogP5.65
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The IUPAC name of (3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione (CID 73354876) is (3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione.
What is the SMILES notation for (3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The canonical SMILES for (3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione is CC1=C2[C@H]3OC(=O)C4(CC(c5c6ccccc6cc6ccccc56)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
The InChIKey is KMXLDTJBZQRQKK-DNEIWOHTSA-N. The full InChI is InChI=1S/C30H25NO4/c1-17-24(32)12-14-29(2)13-11-22-27(26(17)29)34-28(33)30(22)16-23(31-35-30)25-20-9-5-3-7-18(20)15-19-8-4-6-10-21(19)25/h3-10,12,14-15,22,27H,11,13,16H2,1-2H3/t22-,27+,29+,30?/m1/s1.
What are the key properties of (3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione?
(3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione has a molecular weight of 463.53 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9bS)-3'-anthracen-9-yl-5a,9-dimethylspiro[3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-3,5'-4H-1,2-oxazole]-2,8-dione is sourced from PubChem (CID 73354876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).