(12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene

C23H30O6S2 — CID 139179612

IUPAC(12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene
SMILESC[C@@]12COCCCCCOC[C@]3(C)COc4csc(c4OC3)-c3scc(c3OC1)OC2
InChIInChI=1S/C23H30O6S2/c1-22-10-24-6-4-3-5-7-25-11-23(2)13-27-17-9-31-21(19(17)29-15-23)20-18(28-14-22)16(8-30-20)26-12-22/h8-9H,3-7,10-15H2,1-2H3/t22-,23+
InChIKeyXLUHURCEOVCKPN-ZRZAMGCNSA-N
MW466.62 g/mol
LogP5.25
Rot. Bonds

About (12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene

(12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene (PubChem CID 139179612) has the molecular formula C23H30O6S2 and a molecular weight of 466.62 g/mol. Its IUPAC name is (12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene.

Molecular Properties

Compound Name(12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene
PubChem CID139179612
Molecular FormulaC23H30O6S2
Molecular Weight466.62 g/mol
Exact Mass466.15
IUPAC Name(12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene
SMILESC[C@@]12COCCCCCOC[C@]3(C)COc4csc(c4OC3)-c3scc(c3OC1)OC2
InChIInChI=1S/C23H30O6S2/c1-22-10-24-6-4-3-5-7-25-11-23(2)13-27-17-9-31-21(19(17)29-15-23)20-18(28-14-22)16(8-30-20)26-12-22/h8-9H,3-7,10-15H2,1-2H3/t22-,23+
InChIKeyXLUHURCEOVCKPN-ZRZAMGCNSA-N
XLogP5.25
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene?
The IUPAC name of (12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene (CID 139179612) is (12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene.
What is the SMILES notation for (12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene?
The canonical SMILES for (12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene is C[C@@]12COCCCCCOC[C@]3(C)COc4csc(c4OC3)-c3scc(c3OC1)OC2.
What is the InChIKey of (12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene?
The InChIKey is XLUHURCEOVCKPN-ZRZAMGCNSA-N. The full InChI is InChI=1S/C23H30O6S2/c1-22-10-24-6-4-3-5-7-25-11-23(2)13-27-17-9-31-21(19(17)29-15-23)20-18(28-14-22)16(8-30-20)26-12-22/h8-9H,3-7,10-15H2,1-2H3/t22-,23+.
What are the key properties of (12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene?
(12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene has a molecular weight of 466.62 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,22S)-12,22-dimethyl-10,14,20,24,26,29-hexaoxa-3,6-dithiapentacyclo[20.3.2.28,12.04,25.05,9]nonacosa-1,4(25),5(9),7-tetraene is sourced from PubChem (CID 139179612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).