(2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

C25H26O4 — CID 45268827

IUPAC(2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
SMILESCC(C)=CCc1c(O)ccc2c1OC[C@H]1c3ccc4c(c3O[C@@H]21)C=CC(C)(C)O4
InChIInChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1
InChIKeyXDRMVDDOBVPELW-CYFREDJKSA-N
MW390.48 g/mol
LogP5.69
Rot. Bonds2

About (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

(2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol (PubChem CID 45268827) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol.

Molecular Properties

Compound Name(2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
PubChem CID45268827
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name(2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
SMILESCC(C)=CCc1c(O)ccc2c1OC[C@H]1c3ccc4c(c3O[C@@H]21)C=CC(C)(C)O4
InChIInChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1
InChIKeyXDRMVDDOBVPELW-CYFREDJKSA-N
XLogP5.69
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol 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 (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol?
The IUPAC name of (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol (CID 45268827) is (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol.
What is the SMILES notation for (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol?
The canonical SMILES for (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol is CC(C)=CCc1c(O)ccc2c1OC[C@H]1c3ccc4c(c3O[C@@H]21)C=CC(C)(C)O4.
What is the InChIKey of (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol?
The InChIKey is XDRMVDDOBVPELW-CYFREDJKSA-N. The full InChI is InChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1.
What are the key properties of (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol?
(2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol has a molecular weight of 390.48 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11R)-17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol is sourced from PubChem (CID 45268827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).