(3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione

C15H18O5 — CID 101007433

IUPAC(3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione
SMILESCC(=O)[C@]12OC(=O)C=C[C@]1(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]12
InChIInChI=1S/C15H18O5/c1-8-10-4-6-14(3)7-5-11(17)20-15(14,9(2)16)12(10)19-13(8)18/h5,7-8,10,12H,4,6H2,1-3H3/t8-,10-,12-,14-,15+/m0/s1
InChIKeyPBBVFOIKZKTISB-VXVPXUMWSA-N
MW278.30 g/mol
LogP1.40
Rot. Bonds1

About (3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione

(3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione (PubChem CID 101007433) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione
PubChem CID101007433
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione
SMILESCC(=O)[C@]12OC(=O)C=C[C@]1(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]12
InChIInChI=1S/C15H18O5/c1-8-10-4-6-14(3)7-5-11(17)20-15(14,9(2)16)12(10)19-13(8)18/h5,7-8,10,12H,4,6H2,1-3H3/t8-,10-,12-,14-,15+/m0/s1
InChIKeyPBBVFOIKZKTISB-VXVPXUMWSA-N
XLogP1.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione?
The IUPAC name of (3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione (CID 101007433) is (3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione.
What is the SMILES notation for (3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione?
The canonical SMILES for (3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione is CC(=O)[C@]12OC(=O)C=C[C@]1(C)CC[C@H]1[C@H](C)C(=O)O[C@@H]12.
What is the InChIKey of (3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione?
The InChIKey is PBBVFOIKZKTISB-VXVPXUMWSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-10-4-6-14(3)7-5-11(17)20-15(14,9(2)16)12(10)19-13(8)18/h5,7-8,10,12H,4,6H2,1-3H3/t8-,10-,12-,14-,15+/m0/s1.
What are the key properties of (3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione?
(3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione has a molecular weight of 278.30 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9aS,9bS)-9a-acetyl-3,5a-dimethyl-3a,4,5,9b-tetrahydro-3H-furo[3,2-h]chromene-2,8-dione is sourced from PubChem (CID 101007433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).