(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

C20H24O5 — CID 101481863

IUPAC(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@H]3CO[C@@H]3C=C(C)C(=O)O3)[C@@H]12
InChIInChI=1S/C20H24O5/c1-10-4-7-14-15(9-23-16-8-12(3)19(21)24-16)20(22)25-18(14)17-11(2)5-6-13(10)17/h8,13-18H,1-2,4-7,9H2,3H3/t13-,14-,15+,16-,17-,18-/m0/s1
InChIKeyPHZLOFPYMVYKEF-PCCRXHMLSA-N
MW344.41 g/mol
LogP2.92
Rot. Bonds3

About (3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 101481863) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID101481863
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@H]3CO[C@@H]3C=C(C)C(=O)O3)[C@@H]12
InChIInChI=1S/C20H24O5/c1-10-4-7-14-15(9-23-16-8-12(3)19(21)24-16)20(22)25-18(14)17-11(2)5-6-13(10)17/h8,13-18H,1-2,4-7,9H2,3H3/t13-,14-,15+,16-,17-,18-/m0/s1
InChIKeyPHZLOFPYMVYKEF-PCCRXHMLSA-N
XLogP2.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

3-(methoxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 5319426
(3aR,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 95359679
3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethyl]piperidin-2-one
CID 141379218
(3aS,6aR,7R,9aR,9bS)-7-methoxy-9-methyl-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
CID 162923857
3-[(5a,8-dimethyl-2-oxo-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163045050
(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10596361
(3Z,3aS,6aR,9aR,9bS)-3-benzylidene-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 72546697
(3S,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872678
(1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
CID 98135631
[(3S,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
CID 102504469
(3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 101085406
[(3aR,4R,6aS,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 638213

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (CID 101481863) is (3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@H]3CO[C@@H]3C=C(C)C(=O)O3)[C@@H]12.
What is the InChIKey of (3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is PHZLOFPYMVYKEF-PCCRXHMLSA-N. The full InChI is InChI=1S/C20H24O5/c1-10-4-7-14-15(9-23-16-8-12(3)19(21)24-16)20(22)25-18(14)17-11(2)5-6-13(10)17/h8,13-18H,1-2,4-7,9H2,3H3/t13-,14-,15+,16-,17-,18-/m0/s1.
What are the key properties of (3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 344.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 101481863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).