(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

C19H26O3 — CID 101222503

IUPAC(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H](OC(=O)[C@@]3(C)CC(C)C)[C@H]12
InChIInChI=1S/C19H26O3/c1-10(2)9-19(5)13-7-6-11(3)15-14(20)8-12(4)16(15)17(13)22-18(19)21/h8,10,13,16-17H,6-7,9H2,1-5H3/t13-,16-,17-,19+/m1/s1
InChIKeyCCPNJJDHQDJDIF-QUIPCFFLSA-N
MW302.41 g/mol
LogP3.84
Rot. Bonds2

About (3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione

(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione (PubChem CID 101222503) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
PubChem CID101222503
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H](OC(=O)[C@@]3(C)CC(C)C)[C@H]12
InChIInChI=1S/C19H26O3/c1-10(2)9-19(5)13-7-6-11(3)15-14(20)8-12(4)16(15)17(13)22-18(19)21/h8,10,13,16-17H,6-7,9H2,1-5H3/t13-,16-,17-,19+/m1/s1
InChIKeyCCPNJJDHQDJDIF-QUIPCFFLSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione (CID 101222503) is (3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione is CC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H](OC(=O)[C@@]3(C)CC(C)C)[C@H]12.
What is the InChIKey of (3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The InChIKey is CCPNJJDHQDJDIF-QUIPCFFLSA-N. The full InChI is InChI=1S/C19H26O3/c1-10(2)9-19(5)13-7-6-11(3)15-14(20)8-12(4)16(15)17(13)22-18(19)21/h8,10,13,16-17H,6-7,9H2,1-5H3/t13-,16-,17-,19+/m1/s1.
What are the key properties of (3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione has a molecular weight of 302.41 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 101222503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).