(3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione

C16H20O3 — CID 162951228

IUPAC(3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)CC[C@@]3(C)[C@H](C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C16H20O3/c1-8-5-6-16(4)10(3)15(18)19-14(16)13-9(2)7-11(17)12(8)13/h7,10,13-14H,5-6H2,1-4H3/t10-,13+,14-,16+/m1/s1
InChIKeyTYDAVVLLMQXJBM-FTOGJNOLSA-N
MW260.33 g/mol
LogP2.81
Rot. Bonds

About (3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione

(3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione (PubChem CID 162951228) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
PubChem CID162951228
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)CC[C@@]3(C)[C@H](C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C16H20O3/c1-8-5-6-16(4)10(3)15(18)19-14(16)13-9(2)7-11(17)12(8)13/h7,10,13-14H,5-6H2,1-4H3/t10-,13+,14-,16+/m1/s1
InChIKeyTYDAVVLLMQXJBM-FTOGJNOLSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione (CID 162951228) is (3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione is CC1=CC(=O)C2=C(C)CC[C@@]3(C)[C@H](C)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of (3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The InChIKey is TYDAVVLLMQXJBM-FTOGJNOLSA-N. The full InChI is InChI=1S/C16H20O3/c1-8-5-6-16(4)10(3)15(18)19-14(16)13-9(2)7-11(17)12(8)13/h7,10,13-14H,5-6H2,1-4H3/t10-,13+,14-,16+/m1/s1.
What are the key properties of (3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
(3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione has a molecular weight of 260.33 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 162951228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).