10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one

C23H26O6 — CID 123211790

IUPAC10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one
SMILESCC1(C)CCC2=C(O1)C(O)Cc1oc3cc4c(c(O)c3c(=O)c12)CCC(C)(C)O4
InChIInChI=1S/C23H26O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h10,13,24-25H,5-9H2,1-4H3
InChIKeyIUTOPVAQCRJYNG-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.82
Rot. Bonds

About 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one

10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one (PubChem CID 123211790) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one.

Molecular Properties

Compound Name10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one
PubChem CID123211790
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one
SMILESCC1(C)CCC2=C(O1)C(O)Cc1oc3cc4c(c(O)c3c(=O)c12)CCC(C)(C)O4
InChIInChI=1S/C23H26O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h10,13,24-25H,5-9H2,1-4H3
InChIKeyIUTOPVAQCRJYNG-UHFFFAOYSA-N
XLogP3.82
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one with MolForge

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Related Compounds

5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 91864551
5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 15389226
[4-(5,9-dihydroxy-8-methoxy-2,2-dimethyl-6-oxo-3,4-dihydrochromeno[7,6-b]chromen-7-yl)-2-methylbutan-2-yl] formate
CID 54584955
5-hydroxy-2,2,8-trimethyl-3,4,8,9-tetrahydropyrano[3,4-g]chromen-6-one
CID 11623082
4-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-3-one
CID 20697552
1-[(5,10-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydrochromeno[7,6-b]chromen-7-yl)amino]-2,6-dihydroxy-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one
CID 162987195
22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one
CID 11143989
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 10048103
(3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid
CID 163409654
10-hydroxy-7-(2-hydroxypropan-2-yl)-17,17-dimethyl-2,6,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,20-heptaen-12-one
CID 162936254
(2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one
CID 163048792
2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 101316859

Frequently Asked Questions

What is the IUPAC name of 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one?
The IUPAC name of 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one (CID 123211790) is 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one.
What is the SMILES notation for 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one?
The canonical SMILES for 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one is CC1(C)CCC2=C(O1)C(O)Cc1oc3cc4c(c(O)c3c(=O)c12)CCC(C)(C)O4.
What is the InChIKey of 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one?
The InChIKey is IUTOPVAQCRJYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h10,13,24-25H,5-9H2,1-4H3.
What are the key properties of 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one?
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one has a molecular weight of 398.46 g/mol, XLogP of 3.82, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one is sourced from PubChem (CID 123211790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).