methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate

C22H24O7 — CID 44584437

IUPACmethyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(OC)c(OC)c2-c2cc3c(cc2C[C@H]1OC)OCO3
InChIInChI=1S/C22H24O7/c1-24-16-6-5-12-7-15(22(23)27-4)17(25-2)8-13-9-18-19(29-11-28-18)10-14(13)20(12)21(16)26-3/h5-6,9-10,15,17H,7-8,11H2,1-4H3/t15-,17+/m0/s1
InChIKeyWPIHHLHYVKYFDK-DOTOQJQBSA-N
MW400.43 g/mol
LogP3.00
Rot. Bonds4

About methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate

methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate (PubChem CID 44584437) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate.

Molecular Properties

Compound Namemethyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate
PubChem CID44584437
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Namemethyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(OC)c(OC)c2-c2cc3c(cc2C[C@H]1OC)OCO3
InChIInChI=1S/C22H24O7/c1-24-16-6-5-12-7-15(22(23)27-4)17(25-2)8-13-9-18-19(29-11-28-18)10-14(13)20(12)21(16)26-3/h5-6,9-10,15,17H,7-8,11H2,1-4H3/t15-,17+/m0/s1
InChIKeyWPIHHLHYVKYFDK-DOTOQJQBSA-N
XLogP3.00
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate with MolForge

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Related Compounds

dimethyl (12S,13S)-3,22-dimethoxy-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene-12,13-dicarboxylate
CID 134831926
methyl 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene-12-carboxylate
CID 56947374
ethyl (12S)-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene-13-carboxylate
CID 56663135
2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-12-yl)acetic acid chloride
CID 56947377
(9S,10R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
CID 102424837
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azoniatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one chloride
CID 43834458
18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 46918940
(18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-13-yl)methanol
CID 163128213
17,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163023626
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-ol chloride
CID 24827073
(9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one
CID 102061567
(2-bromo-3,4-dimethoxyphenyl)-(7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanone
CID 10740711

Frequently Asked Questions

What is the IUPAC name of methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate?
The IUPAC name of methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate (CID 44584437) is methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate.
What is the SMILES notation for methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate?
The canonical SMILES for methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate is COC(=O)[C@H]1Cc2ccc(OC)c(OC)c2-c2cc3c(cc2C[C@H]1OC)OCO3.
What is the InChIKey of methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate?
The InChIKey is WPIHHLHYVKYFDK-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H24O7/c1-24-16-6-5-12-7-15(22(23)27-4)17(25-2)8-13-9-18-19(29-11-28-18)10-14(13)20(12)21(16)26-3/h5-6,9-10,15,17H,7-8,11H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate?
methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate is sourced from PubChem (CID 44584437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).