[15-(hydroxymethyl)-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-heptaen-6-yl]methanol

C16H10O2S4 — CID 69098040

IUPAC[15-(hydroxymethyl)-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-heptaen-6-yl]methanol
SMILESOCc1cc2sc3cc4c(cc3c2s1)sc1cc(CO)sc14
InChIInChI=1S/C16H10O2S4/c17-5-7-1-13-15(19-7)9-3-12-10(4-11(9)21-13)16-14(22-12)2-8(6-18)20-16/h1-4,17-18H,5-6H2
InChIKeyYTVKORFHJCHVAE-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.53
Rot. Bonds2

About [15-(hydroxymethyl)-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-heptaen-6-yl]methanol

[15-(hydroxymethyl)-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-heptaen-6-yl]methanol (PubChem CID 69098040) has the molecular formula C16H10O2S4 and a molecular weight of 362.52 g/mol. Its IUPAC name is [15-(hydroxymethyl)-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-heptaen-6-yl]methanol.

Molecular Properties

Compound Name[15-(hydroxymethyl)-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-heptaen-6-yl]methanol
PubChem CID69098040
Molecular FormulaC16H10O2S4
Molecular Weight362.52 g/mol
Exact Mass361.96
IUPAC Name[15-(hydroxymethyl)-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-heptaen-6-yl]methanol
SMILESOCc1cc2sc3cc4c(cc3c2s1)sc1cc(CO)sc14
InChIInChI=1S/C16H10O2S4/c17-5-7-1-13-15(19-7)9-3-12-10(4-11(9)21-13)16-14(22-12)2-8(6-18)20-16/h1-4,17-18H,5-6H2
InChIKeyYTVKORFHJCHVAE-UHFFFAOYSA-N
XLogP5.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [15-(hydroxymethyl)-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-heptaen-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [15-(hydroxymethyl)-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-heptaen-6-yl]methanol?
The IUPAC name of [15-(hydroxymethyl)-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-heptaen-6-yl]methanol (CID 69098040) is [15-(hydroxymethyl)-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-heptaen-6-yl]methanol.
What is the SMILES notation for [15-(hydroxymethyl)-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-heptaen-6-yl]methanol?
The canonical SMILES for [15-(hydroxymethyl)-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-heptaen-6-yl]methanol is OCc1cc2sc3cc4c(cc3c2s1)sc1cc(CO)sc14.
What is the InChIKey of [15-(hydroxymethyl)-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-heptaen-6-yl]methanol?
The InChIKey is YTVKORFHJCHVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O2S4/c17-5-7-1-13-15(19-7)9-3-12-10(4-11(9)21-13)16-14(22-12)2-8(6-18)20-16/h1-4,17-18H,5-6H2.
What are the key properties of [15-(hydroxymethyl)-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-heptaen-6-yl]methanol?
[15-(hydroxymethyl)-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-heptaen-6-yl]methanol has a molecular weight of 362.52 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(hydroxymethyl)-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-heptaen-6-yl]methanol is sourced from PubChem (CID 69098040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).