[(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate

C22H30O6 — CID 15214870

IUPAC[(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate
SMILESC=C(CO)[C@@]12C=C3C(=O)C[C@H](C(C)C)[C@@]3(C)C[C@@H](OC(C)=O)[C@]1(C)CC(=O)O2
InChIInChI=1S/C22H30O6/c1-12(2)15-7-17(25)16-8-22(13(3)11-23)21(6,10-19(26)28-22)18(27-14(4)24)9-20(15,16)5/h8,12,15,18,23H,3,7,9-11H2,1-2,4-6H3/t15-,18-,20-,21+,22+/m1/s1
InChIKeySTMKHZRFNMEWNB-CBJWALPMSA-N
MW390.48 g/mol
LogP2.74
Rot. Bonds4

About [(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate

[(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate (PubChem CID 15214870) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate
PubChem CID15214870
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate
SMILESC=C(CO)[C@@]12C=C3C(=O)C[C@H](C(C)C)[C@@]3(C)C[C@@H](OC(C)=O)[C@]1(C)CC(=O)O2
InChIInChI=1S/C22H30O6/c1-12(2)15-7-17(25)16-8-22(13(3)11-23)21(6,10-19(26)28-22)18(27-14(4)24)9-20(15,16)5/h8,12,15,18,23H,3,7,9-11H2,1-2,4-6H3/t15-,18-,20-,21+,22+/m1/s1
InChIKeySTMKHZRFNMEWNB-CBJWALPMSA-N
XLogP2.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate?
The IUPAC name of [(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate (CID 15214870) is [(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate?
The canonical SMILES for [(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate is C=C(CO)[C@@]12C=C3C(=O)C[C@H](C(C)C)[C@@]3(C)C[C@@H](OC(C)=O)[C@]1(C)CC(=O)O2.
What is the InChIKey of [(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate?
The InChIKey is STMKHZRFNMEWNB-CBJWALPMSA-N. The full InChI is InChI=1S/C22H30O6/c1-12(2)15-7-17(25)16-8-22(13(3)11-23)21(6,10-19(26)28-22)18(27-14(4)24)9-20(15,16)5/h8,12,15,18,23H,3,7,9-11H2,1-2,4-6H3/t15-,18-,20-,21+,22+/m1/s1.
What are the key properties of [(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate?
[(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5aR,6R,9aS)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate is sourced from PubChem (CID 15214870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).