(1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane

C40H52O6S2 — CID 142864052

IUPAC(1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane
SMILESC/C=C(C)\C1=C2\OC(SCCCSC3Oc4c1c(C)cc1c(C(C)C)cc(OC)c3c41)c1c(OC)c(OC)c(C(C)C)c(C)c12.COC
InChIInChI=1S/C38H46O5S2.C2H6O/c1-12-20(6)27-28-21(7)16-24-23(18(2)3)17-25(39-9)31-30(24)34(28)43-37(31)44-14-13-15-45-38-32-29(33(27)42-38)22(8)26(19(4)5)35(40-10)36(32)41-11;1-3-2/h12,16-19,37-38H,13-15H2,1-11H3;1-2H3/b20-12-,33-27-;
InChIKeyUNZXJDLBMBPCAC-DYGXCHOTSA-N
MW692.98 g/mol
LogP11.12
Rot. Bonds6

About (1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane

(1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane (PubChem CID 142864052) has the molecular formula C40H52O6S2 and a molecular weight of 692.98 g/mol. Its IUPAC name is (1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane.

Molecular Properties

Compound Name(1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane
PubChem CID142864052
Molecular FormulaC40H52O6S2
Molecular Weight692.98 g/mol
Exact Mass692.32
IUPAC Name(1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane
SMILESC/C=C(C)\C1=C2\OC(SCCCSC3Oc4c1c(C)cc1c(C(C)C)cc(OC)c3c41)c1c(OC)c(OC)c(C(C)C)c(C)c12.COC
InChIInChI=1S/C38H46O5S2.C2H6O/c1-12-20(6)27-28-21(7)16-24-23(18(2)3)17-25(39-9)31-30(24)34(28)43-37(31)44-14-13-15-45-38-32-29(33(27)42-38)22(8)26(19(4)5)35(40-10)36(32)41-11;1-3-2/h12,16-19,37-38H,13-15H2,1-11H3;1-2H3/b20-12-,33-27-;
InChIKeyUNZXJDLBMBPCAC-DYGXCHOTSA-N
XLogP11.12
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.98
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane?
The IUPAC name of (1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane (CID 142864052) is (1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane.
What is the SMILES notation for (1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane?
The canonical SMILES for (1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane is C/C=C(C)\C1=C2\OC(SCCCSC3Oc4c1c(C)cc1c(C(C)C)cc(OC)c3c41)c1c(OC)c(OC)c(C(C)C)c(C)c12.COC.
What is the InChIKey of (1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane?
The InChIKey is UNZXJDLBMBPCAC-DYGXCHOTSA-N. The full InChI is InChI=1S/C38H46O5S2.C2H6O/c1-12-20(6)27-28-21(7)16-24-23(18(2)3)17-25(39-9)31-30(24)34(28)43-37(31)44-14-13-15-45-38-32-29(33(27)42-38)22(8)26(19(4)5)35(40-10)36(32)41-11;1-3-2/h12,16-19,37-38H,13-15H2,1-11H3;1-2H3/b20-12-,33-27-;.
What are the key properties of (1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane?
(1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane has a molecular weight of 692.98 g/mol, XLogP of 11.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[(Z)-but-2-en-2-yl]-9,22,23-trimethoxy-4,25-dimethyl-7,24-di(propan-2-yl)-13,27-dioxa-15,19-dithiahexacyclo[18.6.1.03,12.06,11.010,14.021,26]heptacosa-1,3(12),4,6(11),7,9,21,23,25-nonaene;methoxymethane is sourced from PubChem (CID 142864052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).