(1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one

C22H24O7 — CID 71505936

IUPAC(1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOC1=CC2(C=C(OC)C1=O)c1c(cc3c(c1OC)OCO3)[C@@H]1O[C@H]2[C@@H](C)[C@H]1C
InChIInChI=1S/C22H24O7/c1-10-11(2)21-22(7-14(24-3)17(23)15(8-22)25-4)16-12(18(10)29-21)6-13-19(20(16)26-5)28-9-27-13/h6-8,10-11,18,21H,9H2,1-5H3/t10-,11+,18-,21+/m1/s1
InChIKeyPNGZYPKURMIFBH-SHHXWUSHSA-N
MW400.43 g/mol
LogP3.03
Rot. Bonds3

About (1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one

(1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 71505936) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name(1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID71505936
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOC1=CC2(C=C(OC)C1=O)c1c(cc3c(c1OC)OCO3)[C@@H]1O[C@H]2[C@@H](C)[C@H]1C
InChIInChI=1S/C22H24O7/c1-10-11(2)21-22(7-14(24-3)17(23)15(8-22)25-4)16-12(18(10)29-21)6-13-19(20(16)26-5)28-9-27-13/h6-8,10-11,18,21H,9H2,1-5H3/t10-,11+,18-,21+/m1/s1
InChIKeyPNGZYPKURMIFBH-SHHXWUSHSA-N
XLogP3.03
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one with MolForge

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Related Compounds

(1R,17R,18R,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98394392
(1R,17R,18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
CID 98263767
[(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate
CID 162967604
(1R,11S,12S,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2,4(8),9,15,17-pentaen-19-one
CID 162889047
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
(1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one
CID 163024607
(1S,21S,24S)-9,12-dimethoxy-24-methyl-5,7,14,16,23-pentaoxahexacyclo[19.2.1.02,10.04,8.011,19.013,17]tetracosa-2,4(8),9,11,13(17),18-hexaene
CID 162986275
(8R)-4-methoxy-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-8-ol
CID 125118334
[(1S,13R,14R,15E)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,15,17-pentaen-12-yl] (Z)-2-methylbut-2-enoate
CID 5478964
4-[6-[(2R,3R,4R,5R)-3,4-dimethyl-5-(1-oxa-3-azaspiro[4.5]dec-2-en-8-yloxy)oxolan-2-yl]-4-methoxy-1,3-benzodioxol-5-yl]-2,6-dimethoxyphenol
CID 102344275
(3R,4S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 162900594
(2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone
CID 124891076

Frequently Asked Questions

What is the IUPAC name of (1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of (1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one (CID 71505936) is (1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for (1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for (1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one is COC1=CC2(C=C(OC)C1=O)c1c(cc3c(c1OC)OCO3)[C@@H]1O[C@H]2[C@@H](C)[C@H]1C.
What is the InChIKey of (1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is PNGZYPKURMIFBH-SHHXWUSHSA-N. The full InChI is InChI=1S/C22H24O7/c1-10-11(2)21-22(7-14(24-3)17(23)15(8-22)25-4)16-12(18(10)29-21)6-13-19(20(16)26-5)28-9-27-13/h6-8,10-11,18,21H,9H2,1-5H3/t10-,11+,18-,21+/m1/s1.
What are the key properties of (1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one?
(1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 400.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 71505936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).