10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene

C34H46O2S4 — CID 122213957

IUPAC10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene
SMILESCCCCCCCCCCOc1c(OCCCCCCCCCC)c2c3sccc3sc2c2sc3ccsc3c12
InChIInChI=1S/C34H46O2S4/c1-3-5-7-9-11-13-15-17-21-35-29-27-31-25(19-23-37-31)39-33(27)34-28(32-26(40-34)20-24-38-32)30(29)36-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22H2,1-2H3
InChIKeyBOFKFXWUCJXAQP-UHFFFAOYSA-N
MW615.01 g/mol
LogP13.58
Rot. Bonds20

About 10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene

10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene (PubChem CID 122213957) has the molecular formula C34H46O2S4 and a molecular weight of 615.01 g/mol. Its IUPAC name is 10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene.

Molecular Properties

Compound Name10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene
PubChem CID122213957
Molecular FormulaC34H46O2S4
Molecular Weight615.01 g/mol
Exact Mass614.24
IUPAC Name10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene
SMILESCCCCCCCCCCOc1c(OCCCCCCCCCC)c2c3sccc3sc2c2sc3ccsc3c12
InChIInChI=1S/C34H46O2S4/c1-3-5-7-9-11-13-15-17-21-35-29-27-31-25(19-23-37-31)39-33(27)34-28(32-26(40-34)20-24-38-32)30(29)36-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22H2,1-2H3
InChIKeyBOFKFXWUCJXAQP-UHFFFAOYSA-N
XLogP13.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.01
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene with MolForge

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Related Compounds

N-[[11-(octylamino)oxy-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaen-2-yl]oxy]octan-1-amine
CID 130211709
2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 140749735
11-octyl-3,7,15,19-tetrathia-11-azapentacyclo[11.6.0.02,9.04,8.014,18]nonadeca-1(13),2(9),4(8),5,14(18),16-hexaene-10,12-dione
CID 130404464
3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene
CID 102488090
3,7-dimethyl-4,6-dioctoxydibenzothiophene
CID 58849581
4-heptoxy-8-octylthieno[2,3-f][1]benzothiole
CID 142722319
16,17-dihexoxy-3,11,22,30-tetrathiaoctacyclo[18.10.0.02,13.04,12.05,10.014,19.021,29.023,28]triaconta-1(20),2(13),4(12),5,7,9,14,16,18,21(29),23,25,27-tridecaene
CID 122378123
2,11-bis(4,5-didecylthiophen-2-yl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 132541760
2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene
CID 58849567
5-bromo-6-hexylthieno[3,2-b]thiophene
CID 122397779
8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
CID 121404448
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733

Frequently Asked Questions

What is the IUPAC name of 10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene?
The IUPAC name of 10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene (CID 122213957) is 10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene.
What is the SMILES notation for 10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene?
The canonical SMILES for 10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene is CCCCCCCCCCOc1c(OCCCCCCCCCC)c2c3sccc3sc2c2sc3ccsc3c12.
What is the InChIKey of 10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene?
The InChIKey is BOFKFXWUCJXAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O2S4/c1-3-5-7-9-11-13-15-17-21-35-29-27-31-25(19-23-37-31)39-33(27)34-28(32-26(40-34)20-24-38-32)30(29)36-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22H2,1-2H3.
What are the key properties of 10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene?
10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene has a molecular weight of 615.01 g/mol, XLogP of 13.58, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene is sourced from PubChem (CID 122213957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).