(24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol

C30H42O6 — CID 90347590

IUPAC(24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol
SMILESCCCCO[C@@H]1C(O)OC2COCc3ccccc3CCc3ccccc3COC1[C@@H]2OCCCC
InChIInChI=1S/C30H42O6/c1-3-5-17-33-27-26-21-32-19-24-13-9-7-11-22(24)15-16-23-12-8-10-14-25(23)20-35-28(27)29(30(31)36-26)34-18-6-4-2/h7-14,26-31H,3-6,15-21H2,1-2H3/t26?,27-,28?,29+,30?/m1/s1
InChIKeyITECRLAZUAMUPW-KVFOJSMWSA-N
MW498.66 g/mol
LogP4.97
Rot. Bonds8

About (24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol

(24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol (PubChem CID 90347590) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol.

Molecular Properties

Compound Name(24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol
PubChem CID90347590
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol
SMILESCCCCO[C@@H]1C(O)OC2COCc3ccccc3CCc3ccccc3COC1[C@@H]2OCCCC
InChIInChI=1S/C30H42O6/c1-3-5-17-33-27-26-21-32-19-24-13-9-7-11-22(24)15-16-23-12-8-10-14-25(23)20-35-28(27)29(30(31)36-26)34-18-6-4-2/h7-14,26-31H,3-6,15-21H2,1-2H3/t26?,27-,28?,29+,30?/m1/s1
InChIKeyITECRLAZUAMUPW-KVFOJSMWSA-N
XLogP4.97
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-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 (24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol?
The IUPAC name of (24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol (CID 90347590) is (24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol.
What is the SMILES notation for (24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol?
The canonical SMILES for (24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol is CCCCO[C@@H]1C(O)OC2COCc3ccccc3CCc3ccccc3COC1[C@@H]2OCCCC.
What is the InChIKey of (24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol?
The InChIKey is ITECRLAZUAMUPW-KVFOJSMWSA-N. The full InChI is InChI=1S/C30H42O6/c1-3-5-17-33-27-26-21-32-19-24-13-9-7-11-22(24)15-16-23-12-8-10-14-25(23)20-35-28(27)29(30(31)36-26)34-18-6-4-2/h7-14,26-31H,3-6,15-21H2,1-2H3/t26?,27-,28?,29+,30?/m1/s1.
What are the key properties of (24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol?
(24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol has a molecular weight of 498.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (24S,25R)-24,25-dibutoxy-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaen-23-ol is sourced from PubChem (CID 90347590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).