(3aS,4R,5aR,6R,9aS)-4-hydroxy-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

C20H28O5 — CID 15214869

IUPAC(3aS,4R,5aR,6R,9aS)-4-hydroxy-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)C[C@@H](O)[C@]1(C)CC(=O)O2
InChIInChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(12(3)10-21)19(5,9-17(24)25-20)16(23)8-18(13,14)4/h7,11,13,16,21,23H,3,6,8-10H2,1-2,4-5H3/t13-,16-,18-,19+,20+/m1/s1
InChIKeyLAUXGJSHPLNZHD-GQJWIHHCSA-N
MW348.44 g/mol
LogP2.17
Rot. Bonds3

About (3aS,4R,5aR,6R,9aS)-4-hydroxy-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

(3aS,4R,5aR,6R,9aS)-4-hydroxy-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 15214869) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3aS,4R,5aR,6R,9aS)-4-hydroxy-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(3aS,4R,5aR,6R,9aS)-4-hydroxy-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 CID15214869
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(3aS,4R,5aR,6R,9aS)-4-hydroxy-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)C[C@@H](O)[C@]1(C)CC(=O)O2
InChIInChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(12(3)10-21)19(5,9-17(24)25-20)16(23)8-18(13,14)4/h7,11,13,16,21,23H,3,6,8-10H2,1-2,4-5H3/t13-,16-,18-,19+,20+/m1/s1
InChIKeyLAUXGJSHPLNZHD-GQJWIHHCSA-N
XLogP2.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,5aR,6R,9aS)-4-hydroxy-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 (3aS,4R,5aR,6R,9aS)-4-hydroxy-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 (3aS,4R,5aR,6R,9aS)-4-hydroxy-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 15214869) is (3aS,4R,5aR,6R,9aS)-4-hydroxy-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 (3aS,4R,5aR,6R,9aS)-4-hydroxy-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 (3aS,4R,5aR,6R,9aS)-4-hydroxy-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)C[C@@H](O)[C@]1(C)CC(=O)O2.
What is the InChIKey of (3aS,4R,5aR,6R,9aS)-4-hydroxy-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 LAUXGJSHPLNZHD-GQJWIHHCSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(12(3)10-21)19(5,9-17(24)25-20)16(23)8-18(13,14)4/h7,11,13,16,21,23H,3,6,8-10H2,1-2,4-5H3/t13-,16-,18-,19+,20+/m1/s1.
What are the key properties of (3aS,4R,5aR,6R,9aS)-4-hydroxy-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?
(3aS,4R,5aR,6R,9aS)-4-hydroxy-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 348.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5aR,6R,9aS)-4-hydroxy-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 15214869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).