22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one

C23H22O7 — CID 3952178

IUPAC22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one
SMILESCOc1cc2c(cc1OC)C1C(=O)c3c(cc4c(c3O)C=CC(C)(C)O4)OC1CO2
InChIInChI=1S/C23H22O7/c1-23(2)6-5-11-14(30-23)9-17-20(21(11)24)22(25)19-12-7-15(26-3)16(27-4)8-13(12)28-10-18(19)29-17/h5-9,18-19,24H,10H2,1-4H3
InChIKeyMTTUVGLGBORPBI-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.71
Rot. Bonds2

About 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one

22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one (PubChem CID 3952178) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one.

Molecular Properties

Compound Name22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one
PubChem CID3952178
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one
SMILESCOc1cc2c(cc1OC)C1C(=O)c3c(cc4c(c3O)C=CC(C)(C)O4)OC1CO2
InChIInChI=1S/C23H22O7/c1-23(2)6-5-11-14(30-23)9-17-20(21(11)24)22(25)19-12-7-15(26-3)16(27-4)8-13(12)28-10-18(19)29-17/h5-9,18-19,24H,10H2,1-4H3
InChIKeyMTTUVGLGBORPBI-UHFFFAOYSA-N
XLogP3.71
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one?
The IUPAC name of 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one (CID 3952178) is 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one.
What is the SMILES notation for 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one?
The canonical SMILES for 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one is COc1cc2c(cc1OC)C1C(=O)c3c(cc4c(c3O)C=CC(C)(C)O4)OC1CO2.
What is the InChIKey of 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one?
The InChIKey is MTTUVGLGBORPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7/c1-23(2)6-5-11-14(30-23)9-17-20(21(11)24)22(25)19-12-7-15(26-3)16(27-4)8-13(12)28-10-18(19)29-17/h5-9,18-19,24H,10H2,1-4H3.
What are the key properties of 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one?
22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one has a molecular weight of 410.42 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-hydroxy-6,7-dimethoxy-18,18-dimethyl-10,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,15,19,21-heptaen-2-one is sourced from PubChem (CID 3952178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).