6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one

C24H24O5 — CID 163059146

IUPAC6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one
SMILESC=C(CC)C1Cc2c(ccc3c2OC2COc4cc(C)c(OC)cc4C2C3=O)O1
InChIInChI=1S/C24H24O5/c1-5-12(2)19-10-16-17(28-19)7-6-14-23(25)22-15-9-18(26-4)13(3)8-20(15)27-11-21(22)29-24(14)16/h6-9,19,21-22H,2,5,10-11H2,1,3-4H3
InChIKeyJXJCGVQPZQIORS-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.39
Rot. Bonds3

About 6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one

6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one (PubChem CID 163059146) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is 6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one.

Molecular Properties

Compound Name6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one
PubChem CID163059146
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one
SMILESC=C(CC)C1Cc2c(ccc3c2OC2COc4cc(C)c(OC)cc4C2C3=O)O1
InChIInChI=1S/C24H24O5/c1-5-12(2)19-10-16-17(28-19)7-6-14-23(25)22-15-9-18(26-4)13(3)8-20(15)27-11-21(22)29-24(14)16/h6-9,19,21-22H,2,5,10-11H2,1,3-4H3
InChIKeyJXJCGVQPZQIORS-UHFFFAOYSA-N
XLogP4.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one with MolForge

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Related Compounds

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
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
(1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-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 71232427
(1R,6S,13R)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-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 154701554
16,17-dimethoxy-6-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyprop-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 4586437
(1R,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-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 162947338
(1S,6S,13S)-16,17-dimethoxy-6-[3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-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 124904204
(1S,13S)-6-[(2R)-1-hydroxy-2-(125I)iodopropan-2-yl]-16,17-dimethoxy-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 71487369
(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
CID 162933952
(1S,6R,13S)-6-[(2R)-2-chloro-1-hydroxypropan-2-yl]-16,17-dimethoxy-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 51506314
(6R)-6-[(2S)-2-hydroxy-1-(123I)iodopropan-2-yl]-16,17-dimethoxy-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 86302437
[(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate
CID 118199561

Frequently Asked Questions

What is the IUPAC name of 6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one?
The IUPAC name of 6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one (CID 163059146) is 6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one.
What is the SMILES notation for 6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one?
The canonical SMILES for 6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one is C=C(CC)C1Cc2c(ccc3c2OC2COc4cc(C)c(OC)cc4C2C3=O)O1.
What is the InChIKey of 6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one?
The InChIKey is JXJCGVQPZQIORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5/c1-5-12(2)19-10-16-17(28-19)7-6-14-23(25)22-15-9-18(26-4)13(3)8-20(15)27-11-21(22)29-24(14)16/h6-9,19,21-22H,2,5,10-11H2,1,3-4H3.
What are the key properties of 6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one?
6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one has a molecular weight of 392.45 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one is sourced from PubChem (CID 163059146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).