(3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione

C15H16O3 — CID 163195633

IUPAC(3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)C=C[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12
InChIInChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6,9-10,13-14H,1-3H3/t9-,10-,13-,14-/m1/s1
InChIKeyZCQUVYYTTJUIOH-DMTCVQMQSA-N
MW244.29 g/mol
LogP2.20
Rot. Bonds

About (3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione

(3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione (PubChem CID 163195633) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
PubChem CID163195633
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)C=C[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12
InChIInChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6,9-10,13-14H,1-3H3/t9-,10-,13-,14-/m1/s1
InChIKeyZCQUVYYTTJUIOH-DMTCVQMQSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione (CID 163195633) is (3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione is CC1=CC(=O)C2=C(C)C=C[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12.
What is the InChIKey of (3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
The InChIKey is ZCQUVYYTTJUIOH-DMTCVQMQSA-N. The full InChI is InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6,9-10,13-14H,1-3H3/t9-,10-,13-,14-/m1/s1.
What are the key properties of (3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
(3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione has a molecular weight of 244.29 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,9aR,9bR)-3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 163195633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).