[(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate

C25H26O7 — CID 71457424

IUPAC[(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@H](OC(C)=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChIInChI=1S/C25H26O7/c1-13(26)30-24-15-6-7-17-14(8-9-25(2,3)32-17)23(15)31-21-12-29-18-11-20(28-5)19(27-4)10-16(18)22(21)24/h6-11,21-22,24H,12H2,1-5H3/t21-,22+,24-/m1/s1
InChIKeyICPRWAUAUFZZDE-AOHZBQACSA-N
MW438.48 g/mol
LogP4.43
Rot. Bonds3

About [(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate

[(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate (PubChem CID 71457424) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is [(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate.

Molecular Properties

Compound Name[(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate
PubChem CID71457424
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name[(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@H](OC(C)=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChIInChI=1S/C25H26O7/c1-13(26)30-24-15-6-7-17-14(8-9-25(2,3)32-17)23(15)31-21-12-29-18-11-20(28-5)19(27-4)10-16(18)22(21)24/h6-11,21-22,24H,12H2,1-5H3/t21-,22+,24-/m1/s1
InChIKeyICPRWAUAUFZZDE-AOHZBQACSA-N
XLogP4.43
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate?
The IUPAC name of [(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate (CID 71457424) is [(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate.
What is the SMILES notation for [(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate?
The canonical SMILES for [(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate is COc1cc2c(cc1OC)[C@@H]1[C@H](OC(C)=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4.
What is the InChIKey of [(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate?
The InChIKey is ICPRWAUAUFZZDE-AOHZBQACSA-N. The full InChI is InChI=1S/C25H26O7/c1-13(26)30-24-15-6-7-17-14(8-9-25(2,3)32-17)23(15)31-21-12-29-18-11-20(28-5)19(27-4)10-16(18)22(21)24/h6-11,21-22,24H,12H2,1-5H3/t21-,22+,24-/m1/s1.
What are the key properties of [(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate?
[(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate has a molecular weight of 438.48 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate is sourced from PubChem (CID 71457424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).