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

C23H22O6 — CID 162936254

IUPAC10-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
SMILESCC1(C)C=Cc2c(ccc3oc4cc5c(c(O)c4c(=O)c23)CC(C(C)(C)O)O5)O1
InChIInChI=1S/C23H22O6/c1-22(2)8-7-11-13(29-22)5-6-14-18(11)21(25)19-16(27-14)10-15-12(20(19)24)9-17(28-15)23(3,4)26/h5-8,10,17,24,26H,9H2,1-4H3
InChIKeyXSIMSXOSXLZQRA-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.91
Rot. Bonds1

About 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

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 (PubChem CID 162936254) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID162936254
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name10-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
SMILESCC1(C)C=Cc2c(ccc3oc4cc5c(c(O)c4c(=O)c23)CC(C(C)(C)O)O5)O1
InChIInChI=1S/C23H22O6/c1-22(2)8-7-11-13(29-22)5-6-14-18(11)21(25)19-16(27-14)10-15-12(20(19)24)9-17(28-15)23(3,4)26/h5-8,10,17,24,26H,9H2,1-4H3
InChIKeyXSIMSXOSXLZQRA-UHFFFAOYSA-N
XLogP3.91
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one
CID 11269474
5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
CID 155528646
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
4-hydroxy-2-(2-hydroxypropan-2-yl)-7-(propoxymethyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 10544684
(7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
CID 162938781
[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-oxo-2,3-dihydrofuro[3,2-g]chromen-7-yl]methyl 2-(4-chlorophenyl)acetate
CID 10765724
(3S)-3,5-dihydroxy-7-(7-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 162897017
(2S)-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 163014265
7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 5087850
bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol
CID 139074003
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one
CID 171355157

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C=Cc2c(ccc3oc4cc5c(c(O)c4c(=O)c23)CC(C(C)(C)O)O5)O1.
What is the InChIKey of 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?
The InChIKey is XSIMSXOSXLZQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-22(2)8-7-11-13(29-22)5-6-14-18(11)21(25)19-16(27-14)10-15-12(20(19)24)9-17(28-15)23(3,4)26/h5-8,10,17,24,26H,9H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 394.42 g/mol, XLogP of 3.91, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162936254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).