4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol

C31H30O6 — CID 15894571

IUPAC4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol
SMILESCOc1cccc2c1Oc1cccc(c1)CCc1cc(c(OC)c(OC)c1O)Oc1ccc(cc1)CC2
InChIInChI=1S/C31H30O6/c1-33-26-9-5-7-22-14-10-20-12-16-24(17-13-20)36-27-19-23(28(32)31(35-3)30(27)34-2)15-11-21-6-4-8-25(18-21)37-29(22)26/h4-9,12-13,16-19,32H,10-11,14-15H2,1-3H3
InChIKeyMNMRKZOASQJVHU-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.89
Rot. Bonds3

About 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol

4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol (PubChem CID 15894571) has the molecular formula C31H30O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol.

Molecular Properties

Compound Name4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol
PubChem CID15894571
Molecular FormulaC31H30O6
Molecular Weight498.58 g/mol
Exact Mass498.20
IUPAC Name4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol
SMILESCOc1cccc2c1Oc1cccc(c1)CCc1cc(c(OC)c(OC)c1O)Oc1ccc(cc1)CC2
InChIInChI=1S/C31H30O6/c1-33-26-9-5-7-22-14-10-20-12-16-24(17-13-20)36-27-19-23(28(32)31(35-3)30(27)34-2)15-11-21-6-4-8-25(18-21)37-29(22)26/h4-9,12-13,16-19,32H,10-11,14-15H2,1-3H3
InChIKeyMNMRKZOASQJVHU-UHFFFAOYSA-N
XLogP6.89
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol with MolForge

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Related Compounds

18-(dimethylamino)-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaene-4,17-diol
CID 57399229
2,15-dioxapentacyclo[22.3.1.13,7.110,14.016,21]triaconta-1(27),3(30),4,6,10(29),11,13,16(21),17,19,24(28),25-dodecaene-4,5,17-triol
CID 101050879
(8S)-8-ethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
CID 162982767
6-methoxy-5-methyl-2-oxatricyclo[9.3.1.14,8]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-16-ol
CID 11269745
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene
CID 24860516
(8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene
CID 50924344
4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione
CID 10948208
2,16-dioxapentacyclo[23.2.2.13,7.010,15.017,22]triaconta-1(27),3,5,7(30),10(15),11,13,17(22),18,20,25,28-dodecaene-4,12,18-triol
CID 71593293
(1R,15R)-9,21,26-trimethoxy-16,31-dimethyl-7,24-dioxa-16,31-diazaheptacyclo[23.6.2.23,6.115,19.08,13.028,32.023,34]hexatriaconta-3(36),4,6(35),8(13),9,11,19,21,23(34),25,27,32-dodecaen-22-ol
CID 3084065
(10E)-4,5,10-trimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),10,15,18-heptaen-12-one
CID 10992231
(12R)-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),8,10,15,18-octaene-5,12-diol
CID 162842279
(11Z)-12-amino-4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one
CID 10915200

Frequently Asked Questions

What is the IUPAC name of 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol?
The IUPAC name of 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol (CID 15894571) is 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol.
What is the SMILES notation for 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol?
The canonical SMILES for 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol is COc1cccc2c1Oc1cccc(c1)CCc1cc(c(OC)c(OC)c1O)Oc1ccc(cc1)CC2.
What is the InChIKey of 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol?
The InChIKey is MNMRKZOASQJVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O6/c1-33-26-9-5-7-22-14-10-20-12-16-24(17-13-20)36-27-19-23(28(32)31(35-3)30(27)34-2)15-11-21-6-4-8-25(18-21)37-29(22)26/h4-9,12-13,16-19,32H,10-11,14-15H2,1-3H3.
What are the key properties of 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol?
4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol has a molecular weight of 498.58 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol is sourced from PubChem (CID 15894571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).