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

C20H28O4 — CID 10382111

IUPAC(3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione
SMILESC=C(CO)[C@@]12C=C3C(=O)C[C@H](C(C)C)[C@@]3(C)CC[C@]1(C)CC(=O)O2
InChIInChI=1S/C20H28O4/c1-12(2)14-8-16(22)15-9-20(13(3)11-21)18(4,10-17(23)24-20)6-7-19(14,15)5/h9,12,14,21H,3,6-8,10-11H2,1-2,4-5H3/t14-,18-,19-,20+/m1/s1
InChIKeyGEJWTRKISNYIIC-DMSXTEQDSA-N
MW332.44 g/mol
LogP3.20
Rot. Bonds3

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

(3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione (PubChem CID 10382111) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione.

Molecular Properties

Compound Name(3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione
PubChem CID10382111
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione
SMILESC=C(CO)[C@@]12C=C3C(=O)C[C@H](C(C)C)[C@@]3(C)CC[C@]1(C)CC(=O)O2
InChIInChI=1S/C20H28O4/c1-12(2)14-8-16(22)15-9-20(13(3)11-21)18(4,10-17(23)24-20)6-7-19(14,15)5/h9,12,14,21H,3,6-8,10-11H2,1-2,4-5H3/t14-,18-,19-,20+/m1/s1
InChIKeyGEJWTRKISNYIIC-DMSXTEQDSA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione?
The IUPAC name of (3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione (CID 10382111) is (3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione.
What is the SMILES notation for (3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione?
The canonical SMILES for (3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione is C=C(CO)[C@@]12C=C3C(=O)C[C@H](C(C)C)[C@@]3(C)CC[C@]1(C)CC(=O)O2.
What is the InChIKey of (3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione?
The InChIKey is GEJWTRKISNYIIC-DMSXTEQDSA-N. The full InChI is InChI=1S/C20H28O4/c1-12(2)14-8-16(22)15-9-20(13(3)11-21)18(4,10-17(23)24-20)6-7-19(14,15)5/h9,12,14,21H,3,6-8,10-11H2,1-2,4-5H3/t14-,18-,19-,20+/m1/s1.
What are the key properties of (3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione?
(3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione has a molecular weight of 332.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6R,9aR)-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione is sourced from PubChem (CID 10382111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).