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

C20H28O5 — CID 11473506

IUPAC(3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione
SMILESC=C(CO)[C@@]1(O)C=C2C(=O)C[C@@H](C(C)C)[C@]2(C)C[C@H]2OC(=O)C[C@]21C
InChIInChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(24,12(3)10-21)19(5)9-17(23)25-16(19)8-18(13,14)4/h7,11,13,16,21,24H,3,6,8-10H2,1-2,4-5H3/t13-,16+,18-,19+,20-/m0/s1
InChIKeyCMFMNGXFTLTMOH-XAYHPSFQSA-N
MW348.44 g/mol
LogP2.17
Rot. Bonds3

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

(3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione (PubChem CID 11473506) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione.

Molecular Properties

Compound Name(3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione
PubChem CID11473506
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione
SMILESC=C(CO)[C@@]1(O)C=C2C(=O)C[C@@H](C(C)C)[C@]2(C)C[C@H]2OC(=O)C[C@]21C
InChIInChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(24,12(3)10-21)19(5)9-17(23)25-16(19)8-18(13,14)4/h7,11,13,16,21,24H,3,6,8-10H2,1-2,4-5H3/t13-,16+,18-,19+,20-/m0/s1
InChIKeyCMFMNGXFTLTMOH-XAYHPSFQSA-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 (3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione?
The IUPAC name of (3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione (CID 11473506) is (3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione.
What is the SMILES notation for (3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione?
The canonical SMILES for (3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione is C=C(CO)[C@@]1(O)C=C2C(=O)C[C@@H](C(C)C)[C@]2(C)C[C@H]2OC(=O)C[C@]21C.
What is the InChIKey of (3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione?
The InChIKey is CMFMNGXFTLTMOH-XAYHPSFQSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(24,12(3)10-21)19(5)9-17(23)25-16(19)8-18(13,14)4/h7,11,13,16,21,24H,3,6,8-10H2,1-2,4-5H3/t13-,16+,18-,19+,20-/m0/s1.
What are the key properties of (3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione?
(3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-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 (3aR,4S,8S,8aS,9aR)-4-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-3a,8a-dimethyl-8-propan-2-yl-7,8,9,9a-tetrahydro-3H-azuleno[5,6-b]furan-2,6-dione is sourced from PubChem (CID 11473506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).