4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol

C25H30O4 — CID 23584970

IUPAC4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol
SMILESCOc1cc(O)c2c(c1CC=C(C)C)[C@H]1[C@@H](C2)C(C)(C)[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C25H30O4/c1-13(2)6-8-15-21(29-5)12-19(27)16-11-17-23(22(15)16)24(25(17,3)4)14-7-9-18(26)20(28)10-14/h6-7,9-10,12,17,23-24,26-28H,8,11H2,1-5H3/t17-,23-,24-/m1/s1
InChIKeyGZFNBAIGMIFCNM-UOKFIYJESA-N
MW394.51 g/mol
LogP5.40
Rot. Bonds4

About 4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol

4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol (PubChem CID 23584970) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol
PubChem CID23584970
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol
SMILESCOc1cc(O)c2c(c1CC=C(C)C)[C@H]1[C@@H](C2)C(C)(C)[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C25H30O4/c1-13(2)6-8-15-21(29-5)12-19(27)16-11-17-23(22(15)16)24(25(17,3)4)14-7-9-18(26)20(28)10-14/h6-7,9-10,12,17,23-24,26-28H,8,11H2,1-5H3/t17-,23-,24-/m1/s1
InChIKeyGZFNBAIGMIFCNM-UOKFIYJESA-N
XLogP5.40
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol 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 4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol (CID 23584970) is 4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol is COc1cc(O)c2c(c1CC=C(C)C)[C@H]1[C@@H](C2)C(C)(C)[C@@H]1c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol?
The InChIKey is GZFNBAIGMIFCNM-UOKFIYJESA-N. The full InChI is InChI=1S/C25H30O4/c1-13(2)6-8-15-21(29-5)12-19(27)16-11-17-23(22(15)16)24(25(17,3)4)14-7-9-18(26)20(28)10-14/h6-7,9-10,12,17,23-24,26-28H,8,11H2,1-5H3/t17-,23-,24-/m1/s1.
What are the key properties of 4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol?
4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol has a molecular weight of 394.51 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,2aS,7aR)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol is sourced from PubChem (CID 23584970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).