17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol

C25H26O5 — CID 56667700

IUPAC17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol
SMILESCC(C)=CCc1cc2c(cc1O)OCC1c3cc(O)c4c(c3OC21)C=CC(C)(C)O4
InChIInChI=1S/C25H26O5/c1-13(2)5-6-14-9-17-21(11-19(14)26)28-12-18-16-10-20(27)24-15(22(16)29-23(17)18)7-8-25(3,4)30-24/h5,7-11,18,23,26-27H,6,12H2,1-4H3
InChIKeyRUXZLRGFTZAFJO-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.40
Rot. Bonds2

About 17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol

17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol (PubChem CID 56667700) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol.

Molecular Properties

Compound Name17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol
PubChem CID56667700
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol
SMILESCC(C)=CCc1cc2c(cc1O)OCC1c3cc(O)c4c(c3OC21)C=CC(C)(C)O4
InChIInChI=1S/C25H26O5/c1-13(2)5-6-14-9-17-21(11-19(14)26)28-12-18-16-10-20(27)24-15(22(16)29-23(17)18)7-8-25(3,4)30-24/h5,7-11,18,23,26-27H,6,12H2,1-4H3
InChIKeyRUXZLRGFTZAFJO-UHFFFAOYSA-N
XLogP5.40
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol with MolForge

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Related Compounds

(2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol
CID 25243328
(6aR,11aR)-8-methyl-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 25243081
(6aR,11aR)-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 10408212
7,7,19,19-tetramethyl-23-(3-methylbut-2-enyl)-8,12,20,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-2(11),3,5,9,15,17,21,23-octaen-22-ol
CID 56665483
(1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol
CID 162818563
6,6-dimethyl-18-(3-methylbut-2-enyl)-5,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,7,9,14(19),15,17-heptaen-17-ol
CID 163067000
(1R,14R)-7,7,20,20-tetramethyl-16-prop-1-en-2-yl-8,12,19,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-2(11),3,5,9,15,17,21,23-octaen-17-ol
CID 102283055
5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
CID 74819416
(2R)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
CID 100967920
10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 5117820
8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 56663805
9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 162978049

Frequently Asked Questions

What is the IUPAC name of 17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol?
The IUPAC name of 17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol (CID 56667700) is 17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol.
What is the SMILES notation for 17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol?
The canonical SMILES for 17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol is CC(C)=CCc1cc2c(cc1O)OCC1c3cc(O)c4c(c3OC21)C=CC(C)(C)O4.
What is the InChIKey of 17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol?
The InChIKey is RUXZLRGFTZAFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-13(2)5-6-14-9-17-21(11-19(14)26)28-12-18-16-10-20(27)24-15(22(16)29-23(17)18)7-8-25(3,4)30-24/h5,7-11,18,23,26-27H,6,12H2,1-4H3.
What are the key properties of 17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol?
17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol has a molecular weight of 406.48 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaene-7,20-diol is sourced from PubChem (CID 56667700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).