(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione

C19H26O5 — CID 162816887

IUPAC(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)C[C@H](OC(C)(C)C)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O
InChIInChI=1S/C19H26O5/c1-9-7-13(24-18(4,5)6)14-11(3)17(21)23-16(14)19(22)10(2)8-12(20)15(9)19/h8,11,13-14,16,22H,7H2,1-6H3/t11-,13-,14+,16-,19+/m0/s1
InChIKeyGFSKBOWVEKODGN-YKUFKEQRSA-N
MW334.41 g/mol
LogP2.33
Rot. Bonds1

About (3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione

(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione (PubChem CID 162816887) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
PubChem CID162816887
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)C[C@H](OC(C)(C)C)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O
InChIInChI=1S/C19H26O5/c1-9-7-13(24-18(4,5)6)14-11(3)17(21)23-16(14)19(22)10(2)8-12(20)15(9)19/h8,11,13-14,16,22H,7H2,1-6H3/t11-,13-,14+,16-,19+/m0/s1
InChIKeyGFSKBOWVEKODGN-YKUFKEQRSA-N
XLogP2.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione with MolForge

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Related Compounds

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Euparotin acetate
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Thapsigargicin
CID 10258363
2-Propenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester
CID 5281484
11beta,13-Dihydro-8-deoxylactucin
CID 14163574
(3S,3aR,4S,6S,6aS,8R,9bS)-6-(Acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-((2S)-2-methyl-1-oxobutoxy)-2-oxoazuleno(4,5-b)furan-8-yl (2Z)-2-methyl-2-butenoate
CID 5281503
Secotanapartholide B
CID 10265551
miller-9Z-enolide
CID 12015910
2-Butenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester, (2E)-
CID 5281485
miller-9E-enolide
CID 44398214
Altamisic acid
CID 15143694

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione (CID 162816887) is (3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione is CC1=CC(=O)C2=C(C)C[C@H](OC(C)(C)C)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O.
What is the InChIKey of (3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The InChIKey is GFSKBOWVEKODGN-YKUFKEQRSA-N. The full InChI is InChI=1S/C19H26O5/c1-9-7-13(24-18(4,5)6)14-11(3)17(21)23-16(14)19(22)10(2)8-12(20)15(9)19/h8,11,13-14,16,22H,7H2,1-6H3/t11-,13-,14+,16-,19+/m0/s1.
What are the key properties of (3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione has a molecular weight of 334.41 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 162816887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).