(6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione

C20H18O6 — CID 14588236

IUPAC(6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione
SMILESC[C@H]1CCC[C@]2(O[C@H]3CC(=O)O[C@H]3C3=C2C(=O)c2ccccc2C3=O)O1
InChIInChI=1S/C20H18O6/c1-10-5-4-8-20(25-10)16-15(19-13(26-20)9-14(21)24-19)17(22)11-6-2-3-7-12(11)18(16)23/h2-3,6-7,10,13,19H,4-5,8-9H2,1H3/t10-,13-,19+,20+/m0/s1
InChIKeyOEUYGKAVYFGZFF-QAVLDUTCSA-N
MW354.36 g/mol
LogP2.36
Rot. Bonds

About (6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione

(6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione (PubChem CID 14588236) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione.

Molecular Properties

Compound Name(6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione
PubChem CID14588236
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione
SMILESC[C@H]1CCC[C@]2(O[C@H]3CC(=O)O[C@H]3C3=C2C(=O)c2ccccc2C3=O)O1
InChIInChI=1S/C20H18O6/c1-10-5-4-8-20(25-10)16-15(19-13(26-20)9-14(21)24-19)17(22)11-6-2-3-7-12(11)18(16)23/h2-3,6-7,10,13,19H,4-5,8-9H2,1H3/t10-,13-,19+,20+/m0/s1
InChIKeyOEUYGKAVYFGZFF-QAVLDUTCSA-N
XLogP2.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione with MolForge

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Related Compounds

(3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione
CID 10501267
(3'S,6'R,11R,15S,17R)-3',4-dihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,4',9,13-tetrone
CID 163016814
[(3'S,4'S,6'S,11S,15S)-3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate
CID 163021738
(11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 102159759
(11R,15R,17R)-4-hydroxy-5-[(11R,15R,17R)-4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 154706999
3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione
CID 141176159
3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 75274611
(1R,2'R,10R,11R,15S,17S)-1,10-dihydroxy-2'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-17,6'-2,3-dihydropyran]-2,9,13-trione
CID 162808142
ethane;2-methyl-2,3-dihydrochromen-4-one
CID 142100013
4-hydroxy-8-methyloxocan-2-one
CID 78385790
(4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
CID 11068791
(1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one
CID 132839335

Frequently Asked Questions

What is the IUPAC name of (6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione?
The IUPAC name of (6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione (CID 14588236) is (6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione.
What is the SMILES notation for (6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione?
The canonical SMILES for (6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione is C[C@H]1CCC[C@]2(O[C@H]3CC(=O)O[C@H]3C3=C2C(=O)c2ccccc2C3=O)O1.
What is the InChIKey of (6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione?
The InChIKey is OEUYGKAVYFGZFF-QAVLDUTCSA-N. The full InChI is InChI=1S/C20H18O6/c1-10-5-4-8-20(25-10)16-15(19-13(26-20)9-14(21)24-19)17(22)11-6-2-3-7-12(11)18(16)23/h2-3,6-7,10,13,19H,4-5,8-9H2,1H3/t10-,13-,19+,20+/m0/s1.
What are the key properties of (6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione?
(6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione has a molecular weight of 354.36 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione is sourced from PubChem (CID 14588236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).