13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol

C24H25FO6 — CID 89187185

IUPAC13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol
SMILESC=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2(CF)C3O)O1
InChIInChI=1S/C24H25FO6/c1-12(2)17-7-14-16(30-17)6-5-13-22(14)31-21-10-29-18-9-20(28-4)19(27-3)8-15(18)24(21,11-25)23(13)26/h5-6,8-9,17,21,23,26H,1,7,10-11H2,2-4H3
InChIKeyIJJPIBBDSRJOTB-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.68
Rot. Bonds4

About 13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol

13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol (PubChem CID 89187185) has the molecular formula C24H25FO6 and a molecular weight of 428.46 g/mol. Its IUPAC name is 13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol.

Molecular Properties

Compound Name13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol
PubChem CID89187185
Molecular FormulaC24H25FO6
Molecular Weight428.46 g/mol
Exact Mass428.16
IUPAC Name13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol
SMILESC=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2(CF)C3O)O1
InChIInChI=1S/C24H25FO6/c1-12(2)17-7-14-16(30-17)6-5-13-22(14)31-21-10-29-18-9-20(28-4)19(27-3)8-15(18)24(21,11-25)23(13)26/h5-6,8-9,17,21,23,26H,1,7,10-11H2,2-4H3
InChIKeyIJJPIBBDSRJOTB-UHFFFAOYSA-N
XLogP3.68
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol with MolForge

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Related Compounds

(1R,6S,13R)-10,13-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 51537288
(2R)-5-[(R)-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-hydroxymethyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
CID 141449750
(2R)-5-[(E)-C-(5,6-dimethoxy-1a,2-dihydro-1H-cyclopropa[c]chromen-7b-yl)-N-(propan-2-ylideneamino)carbonimidoyl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
CID 172984129
acetic acid;bis((1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)
CID 139066538
(1R,6R,13S)-13,16-dihydroxy-6-(3-hydroxyprop-1-en-2-yl)-17-methoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 95790362
16,17-dimethoxy-12-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 143678971
5,6-dimethoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran
CID 86231271
5-[7,8-dimethoxy-9b-sulfanyl-3a-(sulfanylmethyl)-4H-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
CID 137084443
2-[(1S,6S,13S)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-enyl acetate
CID 42554652
CID 57401744
CID 57401744
(1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol
CID 177400461
(Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine
CID 172937871

Frequently Asked Questions

What is the IUPAC name of 13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol?
The IUPAC name of 13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol (CID 89187185) is 13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol.
What is the SMILES notation for 13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol?
The canonical SMILES for 13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol is C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2(CF)C3O)O1.
What is the InChIKey of 13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol?
The InChIKey is IJJPIBBDSRJOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO6/c1-12(2)17-7-14-16(30-17)6-5-13-22(14)31-21-10-29-18-9-20(28-4)19(27-3)8-15(18)24(21,11-25)23(13)26/h5-6,8-9,17,21,23,26H,1,7,10-11H2,2-4H3.
What are the key properties of 13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol?
13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol has a molecular weight of 428.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol is sourced from PubChem (CID 89187185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).