18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one

C23H24O7 — CID 166765216

IUPAC18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one
SMILESCOc1cc2c(cc1OC)OCCOc1c(ccc3c1C=CC(C)(CO)O3)C(=O)C2
InChIInChI=1S/C23H24O7/c1-23(13-24)7-6-16-18(30-23)5-4-15-17(25)10-14-11-20(26-2)21(27-3)12-19(14)28-8-9-29-22(15)16/h4-7,11-12,24H,8-10,13H2,1-3H3
InChIKeyHGKPENIAPJOEED-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.06
Rot. Bonds3

About 18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one

18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one (PubChem CID 166765216) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is 18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one.

Molecular Properties

Compound Name18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one
PubChem CID166765216
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one
SMILESCOc1cc2c(cc1OC)OCCOc1c(ccc3c1C=CC(C)(CO)O3)C(=O)C2
InChIInChI=1S/C23H24O7/c1-23(13-24)7-6-16-18(30-23)5-4-15-17(25)10-14-11-20(26-2)21(27-3)12-19(14)28-8-9-29-22(15)16/h4-7,11-12,24H,8-10,13H2,1-3H3
InChIKeyHGKPENIAPJOEED-UHFFFAOYSA-N
XLogP3.06
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one?
The IUPAC name of 18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one (CID 166765216) is 18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one.
What is the SMILES notation for 18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one?
The canonical SMILES for 18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one is COc1cc2c(cc1OC)OCCOc1c(ccc3c1C=CC(C)(CO)O3)C(=O)C2.
What is the InChIKey of 18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one?
The InChIKey is HGKPENIAPJOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O7/c1-23(13-24)7-6-16-18(30-23)5-4-15-17(25)10-14-11-20(26-2)21(27-3)12-19(14)28-8-9-29-22(15)16/h4-7,11-12,24H,8-10,13H2,1-3H3.
What are the key properties of 18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one?
18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one has a molecular weight of 412.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(hydroxymethyl)-6,7-dimethoxy-18-methyl-10,13,19-trioxatetracyclo[12.8.0.04,9.015,20]docosa-1(14),4,6,8,15(20),16,21-heptaen-2-one is sourced from PubChem (CID 166765216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).